| Year |
Citation |
Score |
| 2023 |
Guerrero-Almaraz P, Quiroz M, Rodriguez DR, Jana M, Hall MB, Darensbourg MY. Sulfur Lone Pairs Control Topology in Heterotrimetallic Complexes: An Experimental and Theoretical Study. Acs Organic & Inorganic Au. 3: 393-402. PMID 38075453 DOI: 10.1021/acsorginorgau.3c00025 |
0.54 |
|
| 2023 |
Quiroz M, Lockart MM, Xue S, Jones D, Martinez Z, Guo Y, Pierce BS, Dunbar KR, Hall MB, Darensbourg MY. Correction: Magnetic coupling between Fe(NO) spin probe ligands through diamagnetic Ni, Pd and Pt tetrathiolate bridges. Chemical Science. 14: 10611. PMID 37800002 DOI: 10.1039/d3sc90183a |
0.457 |
|
| 2023 |
Quiroz M, Lockart MM, Xue S, Jones D, Guo Y, Pierce BS, Dunbar KR, Hall MB, Darensbourg MY. Magnetic coupling between Fe(NO) spin probe ligands through diamagnetic Ni, Pd and Pt tetrathiolate bridges. Chemical Science. 14: 9167-9174. PMID 37655023 DOI: 10.1039/d3sc01546g |
0.53 |
|
| 2023 |
Ninković DB, Moncho S, Petrović P, Hall MB, Zarić SD, Brothers EN. Improving a Methane C-H Activation Complex by Metal and Ligand Alterations from Computational Results. Inorganic Chemistry. PMID 36946599 DOI: 10.1021/acs.inorgchem.2c03342 |
0.32 |
|
| 2022 |
Wititsuwannakul T, Hall MB, Gladysz JA. Mechanism of Coupling of Methylidene to Ethylene Ligands in Dimetallic Assemblies; Computational Investigation of a Model for a Key Step in Catalytic C Chemistry. Journal of the American Chemical Society. PMID 36174130 DOI: 10.1021/jacs.2c08886 |
0.493 |
|
| 2022 |
Quiroz M, Lockart MM, Saber MR, Vali SW, Elrod LC, Pierce BS, Hall MB, Darensbourg MY. Cooperative redox and spin activity from three redox congeners of sulfur-bridged iron nitrosyl and nickel dithiolene complexes. Proceedings of the National Academy of Sciences of the United States of America. 119: e2201240119. PMID 35696567 DOI: 10.1073/pnas.2201240119 |
0.536 |
|
| 2022 |
Estrada AL, Wititsuwannakul T, Kromm K, Hampel F, Hall MB, Gladysz JA. Syntheses, rearrangements, and structural analyses of unsaturated nitrogen donor ligands derived from diphenyldiazomethane and the chiral rhenium Lewis acid [(η-CH)Re(NO)(PPh)]. Dalton Transactions (Cambridge, England : 2003). PMID 35482287 DOI: 10.1039/d2dt00890d |
0.49 |
|
| 2021 |
Zhu Y, Ehnbom A, Fiedler T, Shu Y, Bhuvanesh N, Hall MB, Gladysz JA. Platinum(II) alkyl complexes of chelating dibridgehead diphosphines P((CH))P ( = 14, 18, 22); facile / isomerizations interconverting gyroscope and parachute like adducts. Dalton Transactions (Cambridge, England : 2003). 50: 12457-12477. PMID 34545894 DOI: 10.1039/d1dt02321g |
0.773 |
|
| 2021 |
Castillo Molina DA, Wititsuwannakul T, Hampel F, Hall MB, Gladysz JA. Syntheses, Structures, Reactivities, and Basicities of Quinolinyl and Isoquinolinyl Complexes of an Electron Rich Chiral Rhenium Fragment and Their Electrophilic Addition Products. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34228842 DOI: 10.1002/chem.202101949 |
0.45 |
|
| 2021 |
Yang X, Burns CP, Nippe M, Hall MB. Unsupported Lanthanide-Transition Metal Bonds: Ionic vs Polar Covalent? Inorganic Chemistry. PMID 34121398 DOI: 10.1021/acs.inorgchem.1c00285 |
0.318 |
|
| 2021 |
Collins BK, Clough Mastry M, Ehnbom A, Bhuvanesh N, Hall MB, Gladysz JA. Macrocyclic Complexes Derived from Four cis-L Pt Corners and Four Butadiynediyl Linkers; Syntheses, Electronic Structures, and Square versus Skew Rhombus Geometries. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34114260 DOI: 10.1002/chem.202100305 |
0.778 |
|
| 2021 |
Yang X, DeLaney CR, Burns KT, Elrod LC, Mo W, Naumann H, Bhuvanesh N, Hall MB, Darensbourg MY. Self-Assembled Nickel-4 Supramolecular Squares and Assays for HER Electrocatalysts Derived Therefrom. Inorganic Chemistry. PMID 33891813 DOI: 10.1021/acs.inorgchem.0c03613 |
0.497 |
|
| 2021 |
Zarcone SR, Chu GM, Ehnbom A, Cardenal A, Fiedler T, Bhuvanesh N, Hall MB, Gladysz JA. Toward Frameworks with Multiple Aligned and Interactive Fe(CO) Rotators: Syntheses and Structures of Diiron Complexes Linked by Two -Diaxial α,ω-Diphosphine Ligands ArP(CH)PAr. Inorganic Chemistry. PMID 33571407 DOI: 10.1021/acs.inorgchem.0c03737 |
0.793 |
|
| 2020 |
Tang H, Porter TM, Kubiak CP, Hall MB. Full Conformational Analyses of the Ultrafast Isomerization in Penta-coordinated Ru(SC(CF))(CO)(PPh): One Compound, Two Crystal Structures, Three CO Frequencies, 24 Stereoisomers, and 48 Transition States. Inorganic Chemistry. 59: 11757-11769. PMID 32799482 DOI: 10.1021/Acs.Inorgchem.0C01708 |
0.414 |
|
| 2020 |
Blagojević Filipović JP, Hall MB, Zarić SD. Stacking interactions of resonance-assisted hydrogen-bridged rings and C-aromatic rings. Physical Chemistry Chemical Physics : Pccp. PMID 32529195 DOI: 10.1039/D0Cp01624A |
0.322 |
|
| 2020 |
Ninković DB, Blagojević Filipović JP, Hall MB, Brothers EN, Zarić SD. What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement. Acs Central Science. 6: 420-425. PMID 32232142 DOI: 10.1021/Acscentsci.0C00005 |
0.308 |
|
| 2020 |
Tang H, Brothers EN, Grapperhaus CA, Hall MB. Electrocatalytic Hydrogen Evolution and Oxidation with Rhenium Tris(thiolate) Complexes: A Competition between Rhenium and Sulfur for Electrons and Protons Acs Catalysis. 10: 3778-3789. DOI: 10.1021/Acscatal.9B04579 |
0.382 |
|
| 2020 |
Zhang S, Li H, Appel AM, Hall MB, Bullock RM. Controlling P–C/C–H Bond Cleavage in Nickel Bis(diphosphine) Complexes: Reactivity Scope, Mechanism, and Computations Organometallics. DOI: 10.1021/Acs.Organomet.0C00388 |
0.403 |
|
| 2020 |
Wititsuwannakul T, Mukherjee T, Hall MB, Gladysz JA. Computational Investigations of Enantioselection in Carbon–Carbon Bond Forming Reactions of Ruthenium Guanidinobenzimidazole Second Coordination Sphere Hydrogen Bond Donor Catalysts Organometallics. 39: 1149-1162. DOI: 10.1021/Acs.Organomet.0C00072 |
0.525 |
|
| 2020 |
Wititsuwannakul T, Hall MB, Gladysz JA. A computational study of hydrogen bonding motifs in halide, tetrafluoroborate, hexafluorophosphate, and tetraarylborate salts of chiral cationic ruthenium and cobalt guanidinobenzimidazole hydrogen bond donor catalysts; acceptor properties of the “BArf” anion Polyhedron. 187: 114618. DOI: 10.1016/J.Poly.2020.114618 |
0.552 |
|
| 2019 |
Yang X, Hall MB. Theoretical Analysis of Competing Pathways for Carbon-Hydrogen Activation of Cyclopentadienyl-Triphenylphosphine-Iridium in Benzene. Inorganic Chemistry. PMID 31765133 DOI: 10.1021/Acs.Inorgchem.9B02580 |
0.451 |
|
| 2019 |
Niu S, Nelson AE, De La Torre P, Li H, Works CF, Hall MB. Photoinduced Terminal Hydride of [FeFe]-Hydrogenase Biomimetic Complexes. Inorganic Chemistry. PMID 31566967 DOI: 10.1021/Acs.Inorgchem.9B01738 |
0.434 |
|
| 2019 |
Yang X, Elrod LC, Le T, Vega VS, Naumann H, Rezenom Y, Reibenspies JH, Hall MB, Darensbourg MY. Controlling O Reactivity in Synthetic Analogues of [NiFeS]- and [NiFeSe]-Hydrogenase Active Sites. Journal of the American Chemical Society. PMID 31465212 DOI: 10.1021/Jacs.9B07448 |
0.531 |
|
| 2019 |
Popescu CV, Ding S, Ghosh P, Hall MB, Cohara M. Mössbauer Spectroscopy and Theoretical Studies of Iron Bimetallic Complexes Showing Electrocatalytic Hydrogen Evolution. Inorganic Chemistry. PMID 31059245 DOI: 10.1021/Acs.Inorgchem.9B00746 |
0.781 |
|
| 2019 |
Yang X, Elrod LC, Reibenspies JH, Hall MB, Darensbourg MY. Oxygen uptake in complexes related to [NiFeS]- and [NiFeSe]-hydrogenase active sites. Chemical Science. 10: 1368-1373. PMID 30809352 DOI: 10.1039/C8Sc04436H |
0.561 |
|
| 2019 |
Ehnbom A, Hall MB, Gladysz JA. Origin of Shielding and Deshielding Effects in NMR Spectra of Organic Conjugated Polyynes. Organic Letters. PMID 30657692 DOI: 10.1021/Acs.Orglett.8B03990 |
0.771 |
|
| 2019 |
Niu S, Hall MB. Theoretical studies on reactions of transition-metal complexes. Chemical Reviews. 100: 353-406. PMID 11749240 DOI: 10.1021/Cr980404Y |
0.336 |
|
| 2019 |
Weisbach N, Kuhn H, Amini H, Ehnbom A, Hampel F, Reibenspies JH, Hall MB, Gladysz JA. Triisopropylsilyl (TIPS) Alkynes as Building Blocks for Syntheses of Platinum Triisopropylsilylpolyynyl and Diplatinum Polyynediyl Complexes Organometallics. 38: 3294-3310. DOI: 10.1021/Acs.Organomet.9B00368 |
0.776 |
|
| 2019 |
Filipović JPB, Hall MB, Zarić SD. Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations Crystal Growth & Design. 19: 5619-5628. DOI: 10.1021/Acs.Cgd.9B00589 |
0.318 |
|
| 2019 |
Stollenz M, Joshi H, Ehnbom A, Fiedler T, Kharel S, Reibenspies JH, Bhuvanesh N, Hall MB, Gladysz JA. Platinum complexes containing or derived from olefinic phosphines P(X)((CH2)6CH CH2)2 (X = OH, Ph, (CH2)6CH CH2); ring closing metatheses, structures, and trans/cis isomerizations Polyhedron. 158: 325-333. DOI: 10.1016/J.Poly.2018.09.025 |
0.781 |
|
| 2018 |
Li H, Obligacion JV, Chirik PJ, Hall MB. Cobalt Pincer Complexes in Catalytic C-H Borylation: The Pincer Ligand Flips Rather Than Dearomatizes. Acs Catalysis. 8: 10606-10618. PMID 30719402 DOI: 10.1021/Acscatal.8B03146 |
0.468 |
|
| 2018 |
Malenov DP, Veljković DŽ, Hall MB, Brothers EN, Zarić SD. Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: the case of nickel bis(dithiolene). Physical Chemistry Chemical Physics : Pccp. PMID 30566142 DOI: 10.1039/C8Cp06312E |
0.348 |
|
| 2018 |
Ghosh P, Ding S, Quiroz MY, Bhuvanesh NY, Hsieh CH, Palacios PM, Pierce BS, Darensbourg MY, Hall MB. Structural and Electronic Responses to the Three Redox Levels of Fe(NO)N₂S₂-Fe(NO)₂. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30216575 DOI: 10.1002/Chem.201804168 |
0.802 |
|
| 2018 |
Burns CP, Yang X, Sung S, Wofford JD, Bhuvanesh NS, Hall MB, Nippe M. Towards understanding of lanthanide-transition metal bonding: investigations of the first Ce-Fe bonded complex. Chemical Communications (Cambridge, England). PMID 30206622 DOI: 10.1039/C8Cc05243C |
0.443 |
|
| 2018 |
Sil D, Martinez Z, Ding S, Bhuvanesh N, Darensbourg DJ, Hall MB, Darensbourg MY. Cyanide Docking and Linkage Isomerism in Models for the Artificial [FeFe]-Hydrogenase Maturation Process. Journal of the American Chemical Society. PMID 30001628 DOI: 10.1021/Jacs.8B04189 |
0.564 |
|
| 2018 |
Burns CP, Yang X, Wofford JD, Bhuvanesh NS, Hall MB, Nippe M. Structure and Magnetization Dynamics of Dy-Fe and Dy-Ru Bonded Complexes. Angewandte Chemie (International Ed. in English). PMID 29719101 DOI: 10.1002/Anie.201803761 |
0.402 |
|
| 2018 |
Harrison DJ, Daniels AL, Guan J, Gabidullin BM, Hall MB, Baker RT. Nickel Fluorocarbene Metathesis with Fluoroalkenes. Angewandte Chemie (International Ed. in English). PMID 29575521 DOI: 10.1002/Anie.201802090 |
0.359 |
|
| 2018 |
Peng Q, Wang Z, Zaric SD, Brothers EN, Hall MB. Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study. Journal of the American Chemical Society. PMID 29444572 DOI: 10.1021/Jacs.7B11701 |
0.382 |
|
| 2018 |
Brazzolotto D, Wang L, Tang H, Gennari M, Queyriaux N, Philouze C, Demeshko S, Meyer F, Orio M, Artero V, Hall MB, Duboc C. Tuning Reactivity of Bioinspired [NiFe]-Hydrogenase Models by Ligand Design and Modeling the CO Inhibition Process Acs Catalysis. 8: 10658-10667. DOI: 10.1021/Acscatal.8B02830 |
0.436 |
|
| 2018 |
Malenov DP, Janjić GV, Medaković VB, Hall MB, Zarić SD. Corrigendum to “Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes” [Coord. Chem. Rev. 345 (2017) 318–341] Coordination Chemistry Reviews. 376: 590. DOI: 10.1016/J.Ccr.2018.06.009 |
0.336 |
|
| 2018 |
Guan J, Zarić SD, Brothers EN, Hall MB. Recent computational studies on transition-metal carbon-hydrogen bond activation of alkanes International Journal of Quantum Chemistry. 118: e25605. DOI: 10.1002/Qua.25605 |
0.379 |
|
| 2017 |
Ghosh P, Ding S, Chupik RB, Quiroz M, Hsieh CH, Bhuvanesh N, Hall MB, Darensbourg MY. A matrix of heterobimetallic complexes for interrogation of hydrogen evolution reaction electrocatalysts. Chemical Science. 8: 8291-8300. PMID 29619175 DOI: 10.1039/C7Sc03378H |
0.822 |
|
| 2017 |
Guan J, Wriglesworth A, Sun XZ, Brothers EN, Zaric SD, Evans ME, Jones WD, Towrie M, Hall MB, George MW. Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time-resolved Infrared Spectroscopic Study. Journal of the American Chemical Society. PMID 29290110 DOI: 10.1021/Jacs.7B12152 |
0.436 |
|
| 2017 |
Tang H, Hall MB. Biomimetics of [NiFe]-Hydrogenase: Nickel- or Iron-Centered Proton Reduction Catalysis? Journal of the American Chemical Society. PMID 29135248 DOI: 10.1021/Jacs.7B10425 |
0.432 |
|
| 2017 |
Ding S, Ghosh P, Darensbourg MY, Hall MB. Interplay of hemilability and redox activity in models of hydrogenase active sites. Proceedings of the National Academy of Sciences of the United States of America. PMID 29087322 DOI: 10.1073/Pnas.1710475114 |
0.817 |
|
| 2017 |
Szatkowski L, Hall MB. Molybdenum Trihydride Complexes: Computational Model of Oxidatively Induced Reductive Elimination of Dihydrogen. Inorganic Chemistry. PMID 28795819 DOI: 10.1021/Acs.Inorgchem.6B02805 |
0.401 |
|
| 2017 |
Ninković DB, Moncho S, Petrović PV, Zarić SD, Hall MB, Brothers EN. Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control. Inorganic Chemistry. PMID 28707881 DOI: 10.1021/Acs.Inorgchem.7B01340 |
0.414 |
|
| 2017 |
Lunsford AM, Goldstein KF, Cohan MA, Denny JA, Bhuvanesh N, Ding S, Hall MB, Darensbourg MY. Comparisons of MN2S2vs. bipyridine as redox-active ligands to manganese and rhenium in (L-L)M'(CO)3Cl complexes. Dalton Transactions (Cambridge, England : 2003). PMID 28322401 DOI: 10.1039/C7Dt00600D |
0.599 |
|
| 2017 |
Hall MB. Intriguing aspects of non-innocent ligands in transition metal complexes Acta Crystallographica Section a Foundations and Advances. 73: a28-a28. DOI: 10.1107/S0108767317099718 |
0.34 |
|
| 2017 |
Malenov DP, Janjić GV, Medaković VB, Hall MB, Zarić SD. Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes Coordination Chemistry Reviews. 345: 318-341. DOI: 10.1016/J.Ccr.2016.12.020 |
0.353 |
|
| 2016 |
Lunsford AM, Beto CC, Ding S, Erdem ÖF, Wang N, Bhuvanesh N, Hall MB, Darensbourg MY. Cyanide-bridged iron complexes as biomimetics of tri-iron arrangements in maturases of the H cluster of the di-iron hydrogenase. Chemical Science. 7: 3710-3719. PMID 30009000 DOI: 10.1039/C6Sc00213G |
0.567 |
|
| 2016 |
Tang H, Brothers EN, Hall MB. The Distinctive Electronic Structures of Rhenium Tris(thiolate) Complexes, an Unexpected Contrast to the Valence Isoelectronic Ruthenium Tris(thiolate) Complexes. Inorganic Chemistry. PMID 28001388 DOI: 10.1021/Acs.Inorgchem.6B02434 |
0.426 |
|
| 2016 |
Szatkowski L, Hall MB. Dehalogenation of chloroalkanes by nickel(i) porphyrin derivatives, a computational study. Dalton Transactions (Cambridge, England : 2003). PMID 27711775 DOI: 10.1039/C6Dt02632J |
0.402 |
|
| 2016 |
Ninković DB, Vojislavljević-Vasilev DZ, Medaković VB, Hall MB, Brothers EN, Zarić SD. Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. Physical Chemistry Chemical Physics : Pccp. 18: 25791-25795. PMID 27711596 DOI: 10.1039/C6Cp03734H |
0.312 |
|
| 2016 |
Ding S, Ghosh P, Lunsford AM, Wang N, Bhuvanesh N, Hall MB, Darensbourg MY. Hemi-labile Bridging Thiolates as Proton Shuttles in Bio-inspired H2 Production Electrocatalysts. Journal of the American Chemical Society. PMID 27540751 DOI: 10.1021/Jacs.6B06461 |
0.806 |
|
| 2016 |
Zhang S, Li H, Appel AM, Hall MB, Bullock M. Facile P-C/C-H Bond Cleavage Reactivity of Nickel Bis(diphosphine) Complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27189413 DOI: 10.1002/Chem.201601469 |
0.387 |
|
| 2016 |
Sredojević DN, Petrović PV, Janjić GV, Brothers EN, Hall MB, Zarić SD. The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions. Journal of Molecular Modeling. 22: 30. PMID 26757913 DOI: 10.1007/S00894-015-2888-6 |
0.376 |
|
| 2016 |
Ninković DB, Moncho S, Petrović PV, Zarić SD, Hall MB, Brothers EN. Carbon-hydrogen bond activation by a titanium neopentylidene complex Journal of Coordination Chemistry. 69: 1759-1768. DOI: 10.1080/00958972.2016.1172701 |
0.427 |
|
| 2015 |
Tang H, Guan J, Hall MB. Understanding the Radical Nature of an Oxidized Ruthenium Tris(thiolate) Complex and its Role in the Chemistry. Journal of the American Chemical Society. PMID 26592259 DOI: 10.1021/Jacs.5B09309 |
0.373 |
|
| 2015 |
Liu C, Liu T, Hall MB. Influence of the Density Functional and Basis Set on the Relative Stabilities of Oxygenated Isomers of Diiron Models for the Active Site of [FeFe]-Hydrogenase. Journal of Chemical Theory and Computation. 11: 205-14. PMID 26574218 DOI: 10.1021/Ct500594Z |
0.381 |
|
| 2015 |
Crouthers DJ, Ding S, Denny JA, Bethel RD, Hsieh CH, Hall MB, Darensbourg MY. A Reduced 2Fe2S Cluster Probe of Sulfur-Hydrogen versus Sulfur-Gold Interactions. Angewandte Chemie (International Ed. in English). 54: 11102-6. PMID 26352022 DOI: 10.1002/Anie.201504574 |
0.603 |
|
| 2015 |
Li H, Hall MB. Role of the Chemically Non-Innocent Ligand in the Catalytic Formation of Hydrogen and Carbon Dioxide from Methanol and Water with the Metal as the Spectator. Journal of the American Chemical Society. 137: 12330-42. PMID 26320885 DOI: 10.1021/Jacs.5B07444 |
0.429 |
|
| 2015 |
Szatkowski L, Hall MB. Molybdenum Trihydride Complexes: Computational Determinations of Hydrogen Positions and Rearrangement Mechanisms. Inorganic Chemistry. PMID 26102430 DOI: 10.1021/Acs.Inorgchem.5B00693 |
0.402 |
|
| 2015 |
Moncho S, Brothers EN, Hall MB. Addition of ethylene to a π-conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation. Journal of Molecular Modeling. 21: 107. PMID 25851104 DOI: 10.1007/S00894-015-2641-1 |
0.397 |
|
| 2015 |
Bethel RD, Crouthers DJ, Hsieh CH, Denny JA, Hall MB, Darensbourg MY. Regioselectivity in ligand substitution reactions on diiron complexes governed by nucleophilic and electrophilic ligand properties. Inorganic Chemistry. 54: 3523-35. PMID 25767959 DOI: 10.1021/Acs.Inorgchem.5B00072 |
0.595 |
|
| 2015 |
Adams RD, Pearl WC, Wong YO, Hall MB, Walensky JR. Host-guest behavior of a heavy-atom heterocycle Re4(CO)16(μ-SbPh2)2(μ-H)2 obtained from a palladium-assisted ring opening dimerization of Re2(CO)8(μ-SbPh2)(μ-H). Inorganic Chemistry. 54: 3536-44. PMID 25756937 DOI: 10.1021/Acs.Inorgchem.5B00080 |
0.605 |
|
| 2015 |
Li H, Hall MB. Computational mechanistic studies on reactions of transition metal complexes with noninnocent pincer ligands: Aromatization-dearomatization or not Acs Catalysis. 5: 1895-1913. DOI: 10.1021/Cs501875Z |
0.385 |
|
| 2015 |
Pitts AL, Hall MB. Carbon-Hydrogen Bond Activation in Bis(2,6-dimethylbenzenethiolato)tris(trimethylphosphine)ruthenium(II): Ligand Dances and Solvent Transformations Organometallics. 34: 3129-3140. DOI: 10.1021/Acs.Organomet.5B00163 |
0.426 |
|
| 2014 |
Powers DC, Anderson BL, Hwang SJ, Powers TM, Pérez LM, Hall MB, Zheng SL, Chen YS, Nocera DG. Photocrystallographic observation of halide-bridged intermediates in halogen photoeliminations. Journal of the American Chemical Society. 136: 15346-55. PMID 25264809 DOI: 10.1021/Ja508218V |
0.692 |
|
| 2014 |
Zheng D, Wang N, Wang M, Ding S, Ma C, Darensbourg MY, Hall MB, Sun L. Intramolecular iron-mediated C-H bond heterolysis with an assist of pendant base in a [FeFe]-hydrogenase model. Journal of the American Chemical Society. 136: 16817-23. PMID 25244613 DOI: 10.1021/Ja5078014 |
0.582 |
|
| 2014 |
Dang L, Ni SF, Hall MB, Brothers EN. Uptake of one and two molecules of 1,3-butadiene by platinum bis(dithiolene): a theoretical study. Inorganic Chemistry. 53: 9692-702. PMID 25184506 DOI: 10.1021/Ic501179B |
0.647 |
|
| 2014 |
Li H, Brothers EN, Hall MB. Computational exploration of alternative catalysts for olefin purification: cobalt and copper analogues inspired by nickel bis(dithiolene) electrocatalysis. Inorganic Chemistry. 53: 9679-91. PMID 25171059 DOI: 10.1021/Ic5011538 |
0.346 |
|
| 2014 |
Pitts AL, Wriglesworth A, Sun XZ, Calladine JA, Zari? SD, George MW, Hall MB. Carbon-hydrogen activation of cycloalkanes by cyclopentadienylcarbonylrhodium--a lifetime enigma. Journal of the American Chemical Society. 136: 8614-25. PMID 24823385 DOI: 10.1021/Ja5014773 |
0.443 |
|
| 2014 |
Hsieh CH, Ding S, Erdem ÖF, Crouthers DJ, Liu T, McCrory CC, Lubitz W, Popescu CV, Reibenspies JH, Hall MB, Darensbourg MY. Redox active iron nitrosyl units in proton reduction electrocatalysis. Nature Communications. 5: 3684. PMID 24785411 DOI: 10.1038/Ncomms4684 |
0.597 |
|
| 2014 |
Li H, Hall MB. Mechanism of the formation of carboxylate from alcohols and water catalyzed by a bipyridine-based ruthenium complex: a computational study. Journal of the American Chemical Society. 136: 383-95. PMID 24328295 DOI: 10.1021/Ja410541V |
0.332 |
|
| 2014 |
Xu Z, Hall MB. Computational study of the cycloaddition reactivity of the osmium silylyne Inorganica Chimica Acta. 422: 40-46. DOI: 10.1016/J.Ica.2014.07.057 |
0.359 |
|
| 2013 |
Pitts AL, Hall MB. Investigating the electronic structure of the Atox1 copper(I) transfer mechanism with density functional theory. Inorganic Chemistry. 52: 10387-93. PMID 23978201 DOI: 10.1021/Ic401106Z |
0.313 |
|
| 2013 |
Hayes PG, Xu Z, Beddie C, Keith JM, Hall MB, Tilley TD. The osmium-silicon triple bond: synthesis, characterization, and reactivity of an osmium silylyne complex. Journal of the American Chemical Society. 135: 11780-3. PMID 23906040 DOI: 10.1021/Ja406799Y |
0.614 |
|
| 2013 |
DeBord JD, Verkhoturov SV, Perez LM, North SW, Hall MB, Schweikert EA. Measuring the internal energies of species emitted from hypervelocity nanoprojectile impacts on surfaces using recalibrated benzylpyridinium probe ions. The Journal of Chemical Physics. 138: 214301. PMID 23758365 DOI: 10.1063/1.4807602 |
0.613 |
|
| 2013 |
Pulukkody R, Kyran SJ, Bethel RD, Hsieh CH, Hall MB, Darensbourg DJ, Darensbourg MY. Carbon monoxide induced reductive elimination of disulfide in an N-heterocyclic carbene (NHC)/thiolate dinitrosyl iron complex (DNIC). Journal of the American Chemical Society. 135: 8423-30. PMID 23668326 DOI: 10.1021/Ja403916V |
0.573 |
|
| 2013 |
Sredojevi? DN, Ninkovi? DB, Janji? GV, Zhou J, Hall MB, Zari? SD. Stacking interactions of Ni(acac) chelates with benzene: calculated interaction energies. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 1797-800. PMID 23592321 DOI: 10.1002/Cphc.201201062 |
0.317 |
|
| 2013 |
Dang L, Shibl MF, Yang X, Harrison DJ, Alak A, Lough AJ, Fekl U, Brothers EN, Hall MB. Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: the reaction mechanism involves reduced, dimetallic intermediates. Inorganic Chemistry. 52: 3711-23. PMID 23484481 DOI: 10.1021/Ic302236U |
0.679 |
|
| 2013 |
Walensky JR, Fafard CM, Guo C, Brammell CM, Foxman BM, Hall MB, Ozerov OV. Understanding Pd-Pd bond length variation in (PNP)Pd-Pd(PNP) dimers. Inorganic Chemistry. 52: 2317-22. PMID 23421403 DOI: 10.1021/Ic301629M |
0.604 |
|
| 2013 |
Hsieh CH, Brothers SM, Reibenspies JH, Hall MB, Popescu CV, Darensbourg MY. Ambidentate thiocyanate and cyanate ligands in dinitrosyl iron complexes. Inorganic Chemistry. 52: 2119-24. PMID 23373599 DOI: 10.1021/Ic3025149 |
0.568 |
|
| 2013 |
Shibl MF, Dang L, Raju RK, Hall MB, Brothers EN. A mechanism for the addition of ethylene to nickel bis-dithiolene International Journal of Quantum Chemistry. 113: 1621-1625. DOI: 10.1002/Qua.24370 |
0.684 |
|
| 2012 |
Hsieh CH, Erdem OF, Harman SD, Singleton ML, Reijerse E, Lubitz W, Popescu CV, Reibenspies JH, Brothers SM, Hall MB, Darensbourg MY. Structural and spectroscopic features of mixed valent Fe(II)Fe(I) complexes and factors related to the rotated configuration of diiron hydrogenase. Journal of the American Chemical Society. 134: 13089-102. PMID 22774845 DOI: 10.1021/Ja304866R |
0.574 |
|
| 2012 |
Dang L, Shibl MF, Yang X, Alak A, Harrison DJ, Fekl U, Brothers EN, Hall MB. The mechanism of alkene addition to a nickel bis(dithiolene) complex: the role of the reduced metal complex. Journal of the American Chemical Society. 134: 4481-4. PMID 22364208 DOI: 10.1021/Ja2107965 |
0.676 |
|
| 2012 |
Li Manni G, Walensky JR, Kraft SJ, Forrest WP, Pérez LM, Hall MB, Gagliardi L, Bart SC. Computational insights into uranium complexes supported by redox-active α-diimine ligands. Inorganic Chemistry. 51: 2058-64. PMID 22289187 DOI: 10.1021/Ic202522W |
0.772 |
|
| 2012 |
Dang L, Yang X, Zhou J, Brothers EN, Hall MB. Computational studies on ethylene addition to nickel bis(dithiolene). The Journal of Physical Chemistry. A. 116: 476-82. PMID 22070734 DOI: 10.1021/Jp205971B |
0.64 |
|
| 2012 |
Salembier H, Mauldin J, Hammond T, Wallace R, Alqassab E, Hall MB, Pérez LM, Chen YJA, Turner KE, Bockoven E, Brennessel W, Chin RM. Diruthenium naphthalene and anthracene complexes containing a doubly linked dicyclopentadienyl ligand Organometallics. 31: 4838-4848. DOI: 10.1021/Om300384D |
0.689 |
|
| 2012 |
Adams RD, Kan Y, Zhang Q, Hall MB, Trufan E. Bonding and reactivity in the electronically unsaturated hydrogen-bridged dimer [Ru 3(CO) 8(μ 3-CMe)(μ-H) 2(μ 3-H)] 2 Organometallics. 31: 50-53. DOI: 10.1021/Om2012375 |
0.418 |
|
| 2012 |
Adams RD, Fang F, Zhang Q, Hall MB, Trufan E. α-Cleavage of phenyl groups from GePh 3 ligands in iridium carbonyl cluster complexes. A mechanism and its role in the synthesis of bridging germylene ligands Organometallics. 31: 2621-2630. DOI: 10.1021/Om2007002 |
0.36 |
|
| 2011 |
Hess JL, Hsieh CH, Brothers SM, Hall MB, Darensbourg MY. Self-assembly of dinitrosyl iron units into imidazolate-edge-bridged molecular squares: characterization including Mössbauer spectroscopy. Journal of the American Chemical Society. 133: 20426-34. PMID 22074010 DOI: 10.1021/Ja208384D |
0.583 |
|
| 2011 |
Travia NE, Xu Z, Keith JM, Ison EA, Fanwick PE, Hall MB, Abu-Omar MM. Observation of inductive effects that cause a change in the rate-determining step for the conversion of rhenium azides to imido complexes. Inorganic Chemistry. 50: 10505-14. PMID 21905647 DOI: 10.1021/Ic2017853 |
0.605 |
|
| 2011 |
Brothers SM, Darensbourg MY, Hall MB. Modeling structures and vibrational frequencies for dinitrosyl iron complexes (DNICs) with density functional theory. Inorganic Chemistry. 50: 8532-40. PMID 21819054 DOI: 10.1021/Ic201137T |
0.579 |
|
| 2011 |
Keith JM, Abu-Omar MM, Hall MB. Computational investigation of the concerted dismutation of chlorite ion by water-soluble iron porphyrins. Inorganic Chemistry. 50: 7928-30. PMID 21806042 DOI: 10.1021/Ic2009732 |
0.605 |
|
| 2011 |
Adams RD, Pearl WC, Wong YO, Zhang Q, Hall MB, Walensky JR. Tetrarhena-heterocycle from the palladium-catalyzed dimerization of Re2(CO)8(μ-SbPh2)(μ-H) exhibits an unusual host-guest behavior. Journal of the American Chemical Society. 133: 12994-7. PMID 21786819 DOI: 10.1021/Ja205515U |
0.644 |
|
| 2011 |
Hsieh CH, Chupik RB, Brothers SM, Hall MB, Darensbourg MY. cis-Dithiolatonickel as metalloligand to dinitrosyl iron units: the di-metallic structure of Ni(μ-SR)[Fe(NO)2] and an unexpected, abbreviated metalloadamantyl cluster, Ni2(μ-SR)4[Fe(NO)2]3. Dalton Transactions (Cambridge, England : 2003). 40: 6047-53. PMID 21552576 DOI: 10.1039/C1Dt10438A |
0.539 |
|
| 2011 |
George MW, Hall MB, Portius P, Renz AL, Sun XZ, Towrie M, Yang X. Combined experimental and theoretical investigation into C-H activation of cyclic alkanes by Cp'Rh(CO)2 (Cp' = η5-C5H5 or η5-C5Me5). Dalton Transactions (Cambridge, England : 2003). 40: 1751-7. PMID 21203611 DOI: 10.1039/C0Dt00661K |
0.391 |
|
| 2011 |
Huang SH, Wang X, Nesterov V, Hrovat DA, Hall MB, Richmond MG. Allyl ligand reactivity in tantalum(v) compounds: Experimental and computational evidence for allyl transfer to the formamidinate ligand in fac-ta(NMe2)3(η1-allyl)[ iprnc(h)nipr] via a metallo-claisen rearrangement Organometallics. 30: 5832-5843. DOI: 10.1021/Om200683Q |
0.388 |
|
| 2011 |
Renz AL, Pérez LM, Hall MB. Carbon-bromine bond formation through a nickel-centered spin-crossing mechanism Organometallics. 30: 6365-6371. DOI: 10.1021/Om200418G |
0.673 |
|
| 2011 |
Keith JM, Meyerstein D, Hall MB. Computational investigations into hydrogen-atom abstraction from rhodium hydride complexes by methyl radicals in aqueous solution European Journal of Inorganic Chemistry. 4901-4905. DOI: 10.1002/Ejic.201100825 |
0.604 |
|
| 2011 |
Liu C, Peck JNT, Wright JA, Pickett CJ, Hall MB. Density functional calculations on protonation of the [FeFe]-hydrogenase model complex Fe2(μ-pdt)(CO)4(PMe3) 2 and subsequent isomerization pathways European Journal of Inorganic Chemistry. 1080-1093. DOI: 10.1002/Ejic.201001085 |
0.446 |
|
| 2010 |
George MW, Hall MB, Jina OS, Portius P, Sun XZ, Towrie M, Wu H, Yang X, Zaric SD. Understanding the factors affecting the activation of alkane by Cp'Rh(CO)2 (Cp' = Cp or Cp*). Proceedings of the National Academy of Sciences of the United States of America. 107: 20178-83. PMID 21048088 DOI: 10.1073/Pnas.1001249107 |
0.372 |
|
| 2010 |
Wang Q, Wei C, Pérez LM, Rogers WJ, Hall MB, Mannan MS. Thermal decomposition pathways of hydroxylamine: theoretical investigation on the initial steps. The Journal of Physical Chemistry. A. 114: 9262-9. PMID 20677777 DOI: 10.1021/Jp104144X |
0.646 |
|
| 2010 |
Kraft SJ, Walensky J, Fanwick PE, Hall MB, Bart SC. Crystallographic evidence of a base-free uranium(IV) terminal oxo species. Inorganic Chemistry. 49: 7620-2. PMID 20672833 DOI: 10.1021/Ic101136J |
0.633 |
|
| 2010 |
Keith JM, Hall MB. Potential hydrogen bottleneck in nickel-iron hydrogenase. Inorganic Chemistry. 49: 6378-80. PMID 20557131 DOI: 10.1021/Ic100522F |
0.589 |
|
| 2010 |
Surawatanawong P, Hall MB. Density functional study of the thermodynamics of hydrogen production by tetrairon hexathiolate, Fe4[MeC(CH2S)3]2(CO)8, a hydrogenase model. Inorganic Chemistry. 49: 5737-47. PMID 20481518 DOI: 10.1021/Ic100687V |
0.744 |
|
| 2010 |
Surawatanawong P, Tye JW, Darensbourg MY, Hall MB. Mechanism of electrocatalytic hydrogen production by a di-iron model of iron-iron hydrogenase: a density functional theory study of proton dissociation constants and electrode reduction potentials. Dalton Transactions (Cambridge, England : 2003). 39: 3093-104. PMID 20221544 DOI: 10.1039/B925262B |
0.762 |
|
| 2010 |
Wei CS, Jiménez-Hoyos CA, Videa MF, Hartwig JF, Hall MB. Origins of the selectivity for borylation of primary over secondary C-H bonds catalyzed by Cp*-rhodium complexes. Journal of the American Chemical Society. 132: 3078-91. PMID 20121104 DOI: 10.1021/Ja909453G |
0.38 |
|
| 2010 |
Liu T, Li B, Popescu CV, Bilko A, Pérez LM, Hall MB, Darensbourg MY. Analysis of a pentacoordinate iron dicarbonyl as synthetic analogue of the Hmd or mono-iron hydrogenase active site. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 3083-9. PMID 20119989 DOI: 10.1002/Chem.200902684 |
0.745 |
|
| 2010 |
Surawatanawong P, Tye JW, Hall MB. Density functional theory applied to a difference in pathways taken by the enzymes cytochrome P450 and superoxide reductase: spin States of ferric hydroperoxo intermediates and hydrogen bonds from water. Inorganic Chemistry. 49: 188-98. PMID 19968237 DOI: 10.1021/Ic9017272 |
0.715 |
|
| 2010 |
Yang X, Hall MB. Mechanism of water splitting and oxygen-oxygen bond formation by a mononuclear ruthenium complex. Journal of the American Chemical Society. 132: 120-30. PMID 19957936 DOI: 10.1021/Ja9041065 |
0.414 |
|
| 2010 |
Yang X, Hall MB. Unexpected-oxo five-member ring intermediates for oxygen atom transfer between osmium complexes Journal of Coordination Chemistry. 63: 2846-2853. DOI: 10.1080/00958972.2010.506612 |
0.396 |
|
| 2010 |
Huang SH, Keith JM, Hall MB, Richmond MG. Ortho-metalation dynamics and ligand fluxionality in the conversion of Os3(CO)10(dppm) to HOs3(CO)8[μ- PhP(C6H4-μ2,ν1)CH 2PPh2]: Experimental and DFT evidence for the participation of agostic C-H and π-aryl intermediates at an intact triosmium cluster Organometallics. 29: 4041-4057. DOI: 10.1021/Om100475V |
0.587 |
|
| 2010 |
Keith JM, Tomić ZD, Zarić SD, Hall MB. Oxygen atom transfer catalysis: Ligand effects on the key reaction barrier in molybdenum (VI) dioxo systems Journal of Molecular Catalysis a: Chemical. 324: 15-23. DOI: 10.1016/J.Molcata.2010.02.027 |
0.61 |
|
| 2009 |
Wu H, Hall MB. Kinetic C-H oxidative addition vs thermodynamic C-X oxidative addition of chlorobenzene by a neutral Rh(I) system. A density functional theory study. The Journal of Physical Chemistry. A. 113: 11706-12. PMID 19795878 DOI: 10.1021/Jp902826W |
0.342 |
|
| 2009 |
Douglas TM, Chaplin AB, Weller AS, Yang X, Hall MB. Monomeric and oligomeric amine-borane sigma-complexes of rhodium. intermediates in the catalytic dehydrogenation of amine-boranes. Journal of the American Chemical Society. 131: 15440-56. PMID 19785431 DOI: 10.1021/Ja906070R |
0.339 |
|
| 2009 |
Yang X, Hall MB. Monoiron hydrogenase catalysis: hydrogen activation with the formation of a dihydrogen, Fe-H(delta-)...H(delta+)-O, bond and methenyl-H4MPT+ triggered hydride transfer. Journal of the American Chemical Society. 131: 10901-8. PMID 19722671 DOI: 10.1021/Ja902689N |
0.409 |
|
| 2009 |
Wu H, Hall MB. Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene by a neutral iridium complex explored by DFT. Dalton Transactions (Cambridge, England : 2003). 5933-42. PMID 19623394 DOI: 10.1039/B902176K |
0.371 |
|
| 2009 |
Liu T, Li B, Singleton ML, Hall MB, Darensbourg MY. Sulfur oxygenates of biomimetics of the diiron subsite of the [FeFe]-hydrogenase active site: properties and oxygen damage repair possibilities. Journal of the American Chemical Society. 131: 8296-307. PMID 19507910 DOI: 10.1021/Ja9016528 |
0.541 |
|
| 2009 |
Yang X, Hall MB. Density functional theory study of the reaction mechanism for competitive carbon-hydrogen and carbon-halogen bond activations catalyzed by transition metal complexes. The Journal of Physical Chemistry. A. 113: 2152-7. PMID 19166281 DOI: 10.1021/Jp809272Y |
0.434 |
|
| 2009 |
Adams RD, Hall MB, Pearl WC, Yang X. Transformations and reactions of Re2(CO)8(mu-SbPh2)(mu-H) induced by the addition of a platinum(tri-t-butylphosphine) group. Inorganic Chemistry. 48: 652-62. PMID 19072123 DOI: 10.1021/Ic801876S |
0.34 |
|
| 2009 |
Yang X, Hall MB. Density functional theory study of the mechanism for Ni(NHC)2 catalyzed dehydrogenation of ammonia-borane for chemical hydrogen storage Journal of Organometallic Chemistry. 694: 2831-2838. DOI: 10.1016/J.Jorganchem.2009.04.018 |
0.432 |
|
| 2009 |
Vastine BA, Hall MB. The molecular and electronic structure of carbon-hydrogen bond activation and transition metal assisted hydrogen transfer Coordination Chemistry Reviews. 253: 1202-1218. DOI: 10.1016/J.Ccr.2008.07.015 |
0.812 |
|
| 2009 |
Hall MB. Generalized molecular orbital theory: Ground state and ionization potentials of water and dinitrogen International Journal of Quantum Chemistry. 16: 195-203. DOI: 10.1002/Qua.560160822 |
0.312 |
|
| 2008 |
Wu H, Hall MB. A new mechanism for the conversion of transition metal azides to imido complexes. Journal of the American Chemical Society. 130: 16452-3. PMID 19049442 DOI: 10.1021/Ja805105Q |
0.346 |
|
| 2008 |
Yang X, Hall MB. Trigger mechanism for the catalytic hydrogen activation by monoiron (iron-sulfur cluster-free) hydrogenase. Journal of the American Chemical Society. 130: 14036-7. PMID 18826317 DOI: 10.1021/Ja804364P |
0.409 |
|
| 2008 |
Thomas CM, Liu T, Hall MB, Darensbourg MY. Series of mixed valent Fe(II)Fe(I) complexes that model the Hox state of [FeFe]hydrogenase: redox properties, density-functional theory investigation, and reactivities with extrinsic CO. Inorganic Chemistry. 47: 7009-24. PMID 18597449 DOI: 10.1021/Ic800654A |
0.696 |
|
| 2008 |
Thomas CM, Liu T, Hall MB, Darensbourg MY. Regioselective (12)CO/(13)CO exchange activity of a mixed-valent Fe(ii)Fe(i) model of the H(ox) state of [FeFe]-hydrogenase. Chemical Communications (Cambridge, England). 1563-5. PMID 18354800 DOI: 10.1039/B719559A |
0.661 |
|
| 2008 |
Tye JW, Darensbourg MY, Hall MB. Refining the active site structure of iron-iron hydrogenase using computational infrared spectroscopy. Inorganic Chemistry. 47: 2380-8. PMID 18307282 DOI: 10.1021/Ic7013732 |
0.567 |
|
| 2008 |
Yang X, Hall MB. The catalytic dehydrogenation of ammonia-borane involving an unexpected hydrogen transfer to ligated carbene and subsequent carbon-hydrogen activation. Journal of the American Chemical Society. 130: 1798-9. PMID 18211066 DOI: 10.1021/Ja0751328 |
0.402 |
|
| 2008 |
Surawatanawong P, Hall MB. Theoretical study of alternative pathways for the heck reaction through dipalladium and "Ligand-Free" Palladium intermediates Organometallics. 27: 6222-6232. DOI: 10.1021/Om800787Y |
0.693 |
|
| 2008 |
Adams RD, Boswell EM, Hall MB, Yang X. Activation of hydrogen and related small molecules by the unsaturated cluster complex PtOs3(CO)7(PBut 3)(μ-PBut 2)(μ4-CHCMeCH) Organometallics. 27: 4938-4947. DOI: 10.1021/Om800467V |
0.326 |
|
| 2008 |
Bengali AA, Hall MB, Wu H. Linkage isomerization reactions of M(CO)2L complexes (M = (η5-C5H5)Mn, (η5C 5H5)Re, or (η6-C6H 6)Cr; L = 2,3-dihydrofuran): A step-scan FTIR and DFT study Organometallics. 27: 5826-5829. DOI: 10.1021/Om800457D |
0.375 |
|
| 2008 |
Vastine BA, Hall MB. Density functional theory investigation into the mechanism for η2- Alkyne to vinylidene isomerization by the addition of phenylacetylene to [(η3-C3H5)Rh(PiPr 3)2] Organometallics. 27: 4325-4333. DOI: 10.1021/Om8001137 |
0.819 |
|
| 2008 |
Blake AJ, George MW, Hall MB, McMaster J, Portius P, Sun XZ, Towrie M, Webster CE, Wilson C, Zarić SD. Probing the mechanism of carbon-hydrogen bond activation by photochemically generated hydridotris(pyrazolyl)borato carbonyl rhodium complexes: New experimental and theoretical investigations Organometallics. 27: 189-201. DOI: 10.1021/Om7008217 |
0.651 |
|
| 2008 |
Adams RD, Boswell EM, Captain B, Miao S, Beddie C, Webster CE, Hall MB, Dalal NS, Kaur N, Zipse D. Disulfido iron-manganese carbonyl cluster complexes: Synthesis, structure, bonding and properties of the radical CpFeMn2(CO)7(μ3-S2)2 Journal of Organometallic Chemistry. 693: 2732-2738. DOI: 10.1016/J.Jorganchem.2008.05.029 |
0.643 |
|
| 2008 |
Surawatanawong P, Fan Y, Hall MB. Density functional study of the complete pathway for the Heck reaction with palladium diphosphines Journal of Organometallic Chemistry. 693: 1552-1563. DOI: 10.1016/J.Jorganchem.2008.01.034 |
0.716 |
|
| 2008 |
Wu H, Hall MB. Density functional theory on the larger active site models for [NiFe] hydrogenases: Two-state reactivity? Comptes Rendus Chimie. 11: 790-804. DOI: 10.1016/J.Crci.2008.04.005 |
0.35 |
|
| 2008 |
Pérez LM, Webster CE, Low AA, Hall MB. Theoretical study of the biologically important dioxo diiron diamond core structures Theoretical Chemistry Accounts. 120: 467-478. DOI: 10.1007/S00214-008-0438-3 |
0.756 |
|
| 2007 |
Vastine BA, Webster CE, Hall MB. Carbon-Hydrogen Bond Activation in Hydridotris(pyrazolyl)borate Platinum(IV) Complexes: Comparison of Density Functionals, Basis Sets, and Bonding Patterns. Journal of Chemical Theory and Computation. 3: 2268-81. PMID 26636218 DOI: 10.1021/Ct700120D |
0.806 |
|
| 2007 |
Adams RD, Captain B, Hall MB, Trufan E, Yang X. Synthesis, characterization, and electronic structures of a series of two-dimensional trimetallic cluster complexes, Ru3(CO)9(mu-SnPh2)3[Pt(PBu(t)3)]x, x = 0-3. Journal of the American Chemical Society. 129: 12328-40. PMID 17880082 DOI: 10.1021/Ja074527O |
0.422 |
|
| 2007 |
Vastine BA, Hall MB. Carbon-hydrogen bond activation: two, three, or more mechanisms? Journal of the American Chemical Society. 129: 12068-9. PMID 17854189 DOI: 10.1021/Ja074518F |
0.806 |
|
| 2007 |
Thomas CM, Darensbourg MY, Hall MB. Computational definition of a mixed valent Fe(II)Fe(I) model of the [FeFe]hydrogenase active site resting state. Journal of Inorganic Biochemistry. 101: 1752-7. PMID 17698202 DOI: 10.1016/J.Jinorgbio.2007.06.037 |
0.682 |
|
| 2007 |
Pardo A, De Lacey AL, Fernández VM, Fan Y, Hall MB. Characterization of the active site of catalytically inactive forms of [NiFe] hydrogenases by density functional theory. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 12: 751-60. PMID 17440755 DOI: 10.1007/S00775-007-0227-9 |
0.321 |
|
| 2007 |
Adams RD, Captain B, Smith MD, Beddie C, Hall MB. Unsaturated platinum-rhenium cluster complexes. Synthesis, structures and reactivity. Journal of the American Chemical Society. 129: 5981-91. PMID 17439219 DOI: 10.1021/Ja070773O |
0.421 |
|
| 2007 |
Borg SJ, Tye JW, Hall MB, Best SP. Assignment of molecular structures to the electrochemical reduction products of diiron compounds related to [Fe-Fe] hydrogenase: a combined experimental and density functional theory study. Inorganic Chemistry. 46: 384-94. PMID 17279816 DOI: 10.1021/Ic061211T |
0.434 |
|
| 2007 |
Yang X, Hall MB. An apparent violation of microscopic reversibility: mechanisms for ligand substitution reactions of oxorhenium(V) dithiolate complexes. Journal of the American Chemical Society. 129: 1560-7. PMID 17249665 DOI: 10.1021/Ja065428Y |
0.404 |
|
| 2007 |
Adams RD, Captain B, Beddie C, Hall MB. Photoreversible multiple additions of hydrogen to a highly unsaturated platinum-rhenium cluster complex. Journal of the American Chemical Society. 129: 986-1000. PMID 17243836 DOI: 10.1021/Ja067028G |
0.424 |
|
| 2007 |
Thomas CM, Rüdiger O, Liu T, Carson CE, Hall MB, Darensbourg MY. Synthesis of carboxylic acid-modified [FeFe]-hydrogenase model complexes amenable to surface immobilization Organometallics. 26: 3976-3984. DOI: 10.1021/Om7003354 |
0.651 |
|
| 2007 |
Niu S, Derecskei-Kovacs A, Hall MB. A unique coplanar multi-center bonding network in doubly acetylide-bridged binuclear zirconocene complexes: A density functional theory study Journal of Organometallic Chemistry. 692: 4760-4767. DOI: 10.1016/J.Jorganchem.2007.07.019 |
0.437 |
|
| 2006 |
Spencer LP, Beddie C, Hall MB, Fryzuk MD. Synthesis, reactivity, and DFT studies of tantalum complexes incorporating diamido-N-heterocyclic carbene ligands. Facile endocyclic C-H bond activation. Journal of the American Chemical Society. 128: 12531-43. PMID 16984204 DOI: 10.1021/Ja063282X |
0.443 |
|
| 2006 |
Kail BW, Pérez LM, Zari? SD, Millar AJ, Young CG, Hall MB, Basu P. Mechanistic investigation of the oxygen-atom-transfer reactivity of dioxo-molybdenum(VI) complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 7501-9. PMID 16865754 DOI: 10.1002/Chem.200600269 |
0.673 |
|
| 2006 |
Tye JW, Darensbourg MY, Hall MB. Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: models of the iron-iron hydrogenase enzyme active site. Journal of Computational Chemistry. 27: 1454-62. PMID 16807976 DOI: 10.1002/Jcc.20456 |
0.563 |
|
| 2006 |
Pardo A, De Lacey AL, Fernández VM, Fan HJ, Fan Y, Hall MB. Density functional study of the catalytic cycle of nickel-iron [NiFe] hydrogenases and the involvement of high-spin nickel(II). Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 11: 286-306. PMID 16511689 DOI: 10.1007/S00775-005-0076-3 |
0.36 |
|
| 2006 |
Tye JW, Darensbourg MY, Hall MB. De novo design of synthetic di-iron(I) complexes as structural models of the reduced form of iron-iron hydrogenase. Inorganic Chemistry. 45: 1552-9. PMID 16471966 DOI: 10.1021/Ic051231F |
0.578 |
|
| 2006 |
Beddie C, Hall MB. Do B3LYP and CCSDT predict different hydrosilylation mechanisms? Influences of theoretical methods and basis sets on relative energies in ruthenium-silylene-catalyzed ethylene hydrosilylation. The Journal of Physical Chemistry. A. 110: 1416-25. PMID 16435802 DOI: 10.1021/Jp054622O |
0.343 |
|
| 2006 |
Hayes PG, Beddie C, Hall MB, Waterman R, Tilley TD. Hydrogen-substituted osmium silylene complexes: effect of charge localization on catalytic hydrosilation. Journal of the American Chemical Society. 128: 428-9. PMID 16402827 DOI: 10.1021/Ja057494Q |
0.407 |
|
| 2006 |
Tye JW, Darensbourg MY, Hall MB. The reaction of electrophiles with models of iron-iron hydrogenase: A switch in regioselectivity Journal of Molecular Structure: Theochem. 771: 123-128. DOI: 10.1016/J.Theochem.2006.03.022 |
0.608 |
|
| 2006 |
Tye JW, Darensbourg MY, Hall MB. The Activation of Dihydrogen Activation of Small Molecules: Organometallic and Bioinorganic Perspectives. 121-158. DOI: 10.1002/9783527609352.ch4 |
0.376 |
|
| 2005 |
Tye JW, Hall MB, Darensbourg MY. Better than platinum? Fuel cells energized by enzymes. Proceedings of the National Academy of Sciences of the United States of America. 102: 16911-2. PMID 16286638 DOI: 10.1073/Pnas.0508740102 |
0.495 |
|
| 2005 |
Webster CE, Gross CL, Young DM, Girolami GS, Schultz AJ, Hall MB, Eckert J. Electronic and steric effects on molecular dihydrogen activation in [CpOsH4(L)]+ (L = PPh3, AsPh3, and PCy3). Journal of the American Chemical Society. 127: 15091-101. PMID 16248648 DOI: 10.1021/Ja052336K |
0.628 |
|
| 2005 |
Beddie C, Webster CE, Hall MB. Urea decomposition facilitated by a urease model complex: a theoretical investigation. Dalton Transactions (Cambridge, England : 2003). 3542-51. PMID 16234936 DOI: 10.1039/B505210F |
0.663 |
|
| 2005 |
Cui X, Fan Y, Hall MB, Burgess K. Mechanistic insights into iridium-catalyzed asymmetric hydrogenation of dienes. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 6859-68. PMID 16163756 DOI: 10.1002/Chem.200500762 |
0.355 |
|
| 2005 |
Tye JW, Lee J, Wang HW, Mejia-Rodriguez R, Reibenspies JH, Hall MB, Darensbourg MY. Dual electron uptake by simultaneous iron and ligand reduction in an N-heterocyclic carbene substituted [FeFe] hydrogenase model compound. Inorganic Chemistry. 44: 5550-2. PMID 16060601 DOI: 10.1021/Ic050402D |
0.583 |
|
| 2005 |
Hartwig JF, Cook KS, Hapke M, Incarvito CD, Fan Y, Webster CE, Hall MB. Rhodium boryl complexes in the catalytic, terminal functionalization of alkanes. Journal of the American Chemical Society. 127: 2538-52. PMID 15725009 DOI: 10.1021/Ja045090C |
0.677 |
|
| 2005 |
Adams RD, Captain B, Hall MB, Smith JL, Webster CE. High nuclearity iridium-platinum clusters: synthesis, structures, bonding, and reactivity. Journal of the American Chemical Society. 127: 1007-14. PMID 15656639 DOI: 10.1021/Ja0443777 |
0.634 |
|
| 2005 |
Fan Y, Hall MB. The Competition between Allene and Butadiene in the Carbon−Hydrogen Bond Activation Initiated by a Tungsten Allyl Complex: A DFT Study Organometallics. 24: 3827-3835. DOI: 10.1021/Om049046H |
0.42 |
|
| 2005 |
Georgakaki IP, Thomson LM, Lyon EJ, Hall MB, Darensbourg MY. Erratum to “Fundamental properties of small molecule models of Fe-only hydrogenase: computations relative to the definition of an entatic state in the active site” [Coord. Chem. Rev. 238/239 (2003) 255-266] Coordination Chemistry Reviews. 249: 1133. DOI: 10.1016/J.Ccr.2005.02.006 |
0.508 |
|
| 2004 |
Fan Y, Cui X, Burgess K, Hall MB. Electronic effects steer the mechanism of asymmetric hydrogenations of unfunctionalized aryl-substituted alkenes. Journal of the American Chemical Society. 126: 16688-9. PMID 15612683 DOI: 10.1021/Ja044240G |
0.429 |
|
| 2004 |
Adams RD, Captain B, Smith JL, Hall MB, Beddie CL, Webster CE. Superloading of tin ligands into rhodium and iridium carbonyl cluster complexes. Inorganic Chemistry. 43: 7576-8. PMID 15554617 DOI: 10.1021/Ic0489589 |
0.614 |
|
| 2004 |
Cotton FA, Donahue JP, Hall MB, Murillo CA, Villagrán D. Reaction products of W(CO)(6) with formamidines; electronic structure of a W(2)(mu-CO)(2) core with unsymmetric bridging carbonyls. Inorganic Chemistry. 43: 6954-64. PMID 15500333 DOI: 10.1021/Ic049116C |
0.421 |
|
| 2004 |
Beddie C, Hall MB. A theoretical investigation of ruthenium-catalyzed alkene hydrosilation: evidence to support an exciting new mechanistic proposal. Journal of the American Chemical Society. 126: 13564-5. PMID 15493883 DOI: 10.1021/Ja046525Z |
0.412 |
|
| 2004 |
Cook KS, Incarvito CD, Webster CE, Fan Y, Hall MB, Hartwig JF. Rhodium silyl boryl hydride complexes: comparison of bonding and the rates of elimination of borane, silane, and dihydrogen. Angewandte Chemie (International Ed. in English). 43: 5474-7. PMID 15484256 DOI: 10.1002/Anie.200460430 |
0.628 |
|
| 2004 |
Zampella G, Kravitz JY, Webster CE, Fantucci P, Hall MB, Carlson HA, Pecoraro VL, De Luca L. Quantum mechanical models of the resting state of the vanadium-dependent haloperoxidase. Inorganic Chemistry. 43: 4127-36. PMID 15236524 DOI: 10.1021/Ic0353256 |
0.644 |
|
| 2004 |
Wang H, Webster CE, Pérez LM, Hall MB, Gabbaï FP. Reaction of the 1,8-bis(diphenylmethylium)naphthalenediyl dication with fluoride: formation of a cation containing a C-F-->C bridge. Journal of the American Chemical Society. 126: 8189-96. PMID 15225060 DOI: 10.1021/Ja048501Y |
0.733 |
|
| 2004 |
Adams RD, Captain B, Fu W, Hall MB, Smith MD, Webster CE. Dinuclear ruthenium and iron complexes containing palladium and platinum with tri-tert-butylphosphine ligands: synthesis, structures, and bonding. Inorganic Chemistry. 43: 3921-9. PMID 15206873 DOI: 10.1021/Ic049675J |
0.631 |
|
| 2004 |
Adams RD, Captain B, Fu W, Hall MB, Manson J, Smith MD, Webster CE. Bimetallic cluster complexes: the synthesis, structures, and bonding of ruthenium carbonyl cluster complexes containing palladium and platinum with the bulky tri-tert-butyl-phosphine ligand. Journal of the American Chemical Society. 126: 5253-67. PMID 15099110 DOI: 10.1021/Ja039541P |
0.656 |
|
| 2004 |
Adams RD, Miao S, Smith MD, Farach H, Webster CE, Manson J, Hall MB. Nickel-manganese sulfido carbonyl cluster complexes. synthesis, structure, and properties of the unusual paramagnetic complexes Cp2Ni2Mn(CO)3(mu 3-E)2, E = S, Se. Inorganic Chemistry. 43: 2515-25. PMID 15074969 DOI: 10.1021/Ic0354419 |
0.641 |
|
| 2004 |
Fan Y, Hall MB. Density functional calculations on the conversion of azide and carbon monoxide to isocyanate and dinitrogen by a nickel to sulfur rebound mechanism. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 1805-14. PMID 15054768 DOI: 10.1002/Chem.200304840 |
0.374 |
|
| 2004 |
Webster CE, Darensbourg MY, Lindahl PA, Hall MB. Structures and Energetics of Models for the Active Site of Acetyl-Coenzyme A Synthase: Role of Distal and Proximal Metals in Catalysis Journal of the American Chemical Society. 126: 3410-3411. PMID 15025453 DOI: 10.1021/Ja038083H |
0.699 |
|
| 2004 |
TYE JW, HALL MB, GEORGAKAKI IP, DARENSBOURG MY. SYNERGY BETWEEN THEORY AND EXPERIMENT AS APPLIED TO H/D EXCHANGE ACTIVITY ASSAYS IN [Fe]H2ase ACTIVE SITE MODELS Advances in Inorganic Chemistry. 56: 1-26. DOI: 10.1016/S0898-8838(04)56001-4 |
0.552 |
|
| 2004 |
Hall MB, Fan H. Density Functional Studies of Iridium-Catalyzed Alkane Dehydrogenation Cheminform. 35. DOI: 10.1016/S0898-8838(03)54006-5 |
0.323 |
|
| 2003 |
Webster CE, Fan Y, Hall MB, Kunz D, Hartwig JF. Experimental and computational evidence for a boron-assisted, sigma-bond metathesis pathway for alkane borylation. Journal of the American Chemical Society. 125: 858-9. PMID 12537470 DOI: 10.1021/Ja028394C |
0.682 |
|
| 2003 |
Peterson KA, Li Y, Francisco JS, Zou P, Webster CE, Pérez LM, Hall MB, North SW. The role of triplet states in the long wavelength absorption region of bromine nitrate Journal of Chemical Physics. 119: 7864-7870. DOI: 10.1063/1.1604374 |
0.713 |
|
| 2003 |
Webster CE, Hall MB. De Novo design in organometallic chemistry: stabilizing iridium(V) Coordination Chemistry Reviews. 238: 315-331. DOI: 10.1016/S0010-8545(02)00329-6 |
0.653 |
|
| 2003 |
Georgakaki IP, Thomson LM, Lyon EJ, Hall MB, Darensbourg MY. Fundamental properties of small molecule models of Fe-only hydrogenase: Computations relative to the definition of an entatic state in the active site Coordination Chemistry Reviews. 238: 255-266. DOI: 10.1016/S0010-8545(02)00326-0 |
0.569 |
|
| 2002 |
Fan Y, Hall MB. How electron flow controls the thermochemistry of the addition of olefins to nickel dithiolenes: predictions by density functional theory. Journal of the American Chemical Society. 124: 12076-7. PMID 12371830 DOI: 10.1021/Ja026844V |
0.342 |
|
| 2002 |
De Lacey AL, Stadler C, Fernandez VM, Hatchikian EC, Fan HJ, Li S, Hall MB. IR spectroelectrochemical study of the binding of carbon monoxide to the active site of Desulfovibrio fructosovorans Ni-Fe hydrogenase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 7: 318-26. PMID 11935356 DOI: 10.1007/S00775-001-0301-7 |
0.363 |
|
| 2002 |
Fan HJ, Hall MB. High-spin Ni(II), a surprisingly good structural model for [NiFe] hydrogenase. Journal of the American Chemical Society. 124: 394-5. PMID 11792207 DOI: 10.1021/Ja0171310 |
0.318 |
|
| 2002 |
Hall MB, Webster CE. Predicting structures and energetics in transition metal polyhydride complexes Acta Crystallographica Section a Foundations of Crystallography. 58: c219-c219. DOI: 10.1107/S0108767302093753 |
0.604 |
|
| 2002 |
Fan Y, Hall MB. Carbon–hydrogen bond activation in cyclopentadienyl dimethyl tungsten nitrosyl and carbonyl Journal of the Chemical Society-Dalton Transactions. 713-718. DOI: 10.1039/B108027J |
0.44 |
|
| 2002 |
Fan H, Hall MB. Density functional studies of catalytic alkane dehydrogenation by an iridium pincer complex with and without a hydrogen acceptor Journal of Molecular Catalysis a: Chemical. 189: 111-118. DOI: 10.1016/S1381-1169(02)00198-X |
0.399 |
|
| 2002 |
Webster CE, Hall MB. Erratum to “Factors affecting the structure of substituted tris(pryazolyl)borate rhodium dicarbonyl complexes” Inorganica Chimica Acta. 336: 168. DOI: 10.1016/S0020-1693(02)01028-9 |
0.577 |
|
| 2002 |
Eckert J, Webster CE, Hall MB, Albinati A, Venanzi LM. The vibrational spectrum of Tp3,5-MeRhH2(H2): A computational and inelastic neutron scattering study Inorganica Chimica Acta. 330: 240-249. DOI: 10.1016/S0020-1693(01)00827-1 |
0.632 |
|
| 2002 |
Webster CE, Hall MB. Factors affecting the structure of substituted tris(pyrazolyl)borate rhodium dicarbonyl complexes Inorganica Chimica Acta. 330: 268-282. DOI: 10.1016/S0020-1693(01)00826-X |
0.656 |
|
| 2001 |
Niu S, Hall MB. Modeling the active sites in metalloenzymes 5. The heterolytic bond cleavage of H2 in the [NiFe] hydrogenase of Desulfovibrio gigas by a nucleophilic addition mechanism Inorganic Chemistry. 40: 6201-6203. PMID 11703120 DOI: 10.1021/Ic0107274 |
0.414 |
|
| 2001 |
Webster CE, Singleton DA, Szymanski MJ, Hall MB, Zhao C, Jia G, Lin Z. Minimum energy structure of hydridotris(pyrazolyl)borato iridium(V) tetrahydride is not a C(3upsilon) capped octahedron. Journal of the American Chemical Society. 123: 9822-9. PMID 11583544 DOI: 10.1021/Ja001233T |
0.624 |
|
| 2001 |
Thomson LM, Hall MB. A theoretical study of the primary oxo transfer reaction of a dioxo molybdenum(VI) compound with imine thiolate chelating ligands: a molybdenum oxotransferase analogue. Journal of the American Chemical Society. 123: 3995-4002. PMID 11457150 DOI: 10.1021/Ja003258Y |
0.391 |
|
| 2001 |
Fan HJ, Hall MB. A capable bridging ligand for Fe-only hydrogenase: density functional calculations of a low-energy route for heterolytic cleavage and formation of dihydrogen. Journal of the American Chemical Society. 123: 3828-9. PMID 11457119 DOI: 10.1021/Ja004120I |
0.391 |
|
| 2001 |
Cao Z, Hall MB. Modeling the active sites in metalloenzymes. 3. Density functional calculations on models for [Fe]-hydrogenase: structures and vibrational frequencies of the observed redox forms and the reaction mechanism at the Diiron Active Center. Journal of the American Chemical Society. 123: 3734-42. PMID 11457105 DOI: 10.1021/Ja000116V |
0.416 |
|
| 2001 |
Webster CE, Hall MB. The theoretical transition state structure of a model complex bears a striking resemblance to the active site structure of DMSO reductase. Journal of the American Chemical Society. 123: 5820-1. PMID 11403624 DOI: 10.1021/Ja0156486 |
0.604 |
|
| 2001 |
Fan HJ, Hall MB. Recent theoretical predictions of the active site for the observed forms in the catalytic cycle of Ni-Fe hydrogenase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 6: 467-73. PMID 11372206 DOI: 10.1007/S007750100227 |
0.358 |
|
| 2001 |
Li S, Hall MB. Modeling the active sites of metalloenzymes. 4. Predictions of the unready states of [NiFe] Desulfovibrio gigas hydrogenase from density functional theory. Inorganic Chemistry. 40: 18-24. PMID 11195380 DOI: 10.1021/Ic0001715 |
0.365 |
|
| 2001 |
Fan H, Hall MB. Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 19. Substitution Reaction in Cyclopentadienyl Metal Dicarbonyls Organometallics. 20: 5724-5730. DOI: 10.1021/Om010732F |
0.411 |
|
| 2001 |
Webster CE, Hall MB. Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 20. Carbon−Hydrogen and Carbon−Carbon Bond Activation of Cyclopropane by Cationic Iridium(III) and Neutral Rhodium(I) and Iridium(I) Complexes Organometallics. 20: 5606-5613. DOI: 10.1021/Om010691N |
0.637 |
|
| 2001 |
Li S, Hall MB. Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 18. Catalytic Transfer Dehydrogenation of Alkanes by an Iridium(III) Pincer Complex Organometallics. 20: 2153-2160. DOI: 10.1021/Om010065Q |
0.411 |
|
| 2001 |
Bluhm BK, Shields SJ, Bayse CA, Hall MB, Russell DH. Determination of copper binding sites in peptides containing basic residues: A combined experimental and theoretical study International Journal of Mass Spectrometry. 204: 31-46. DOI: 10.1016/S1387-3806(00)00340-7 |
0.588 |
|
| 2000 |
Li GM, Niu S, Segi M, Tanaka K, Nakajima T, Zingaro RA, Reibenspies JH, Hall MB. On the behavior of alpha,beta-unsaturated thioaldehydes and thioketones in the Diels-Alder reaction. The Journal of Organic Chemistry. 65: 6601-12. PMID 11052108 DOI: 10.1021/Jo000740Q |
0.333 |
|
| 2000 |
Cao Z, Hall MB. Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 17. Unprecedented C−C Bond Activation at Rhodium(I) and Iridium(I) Organometallics. 19: 3338-3346. DOI: 10.1021/Om991015C |
0.385 |
|
| 2000 |
Cao Z, Niu S, Hall MB. Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 16. Oxidative Promotion of the Migratory Insertion of Carbon Monoxide in Cyclopentadienylmethyldicarbonyliron (II) The Journal of Physical Chemistry A. 104: 7324-7332. DOI: 10.1021/Jp9944841 |
0.395 |
|
| 2000 |
Thomson LM, Hall MB. Theoretical study of the thermal decomposition of N,N′-diacyl-N,N′-dialkoxyhydrazines: a comparison of HF, MP2, and DFT Journal of Physical Chemistry A. 104: 6247-6252. DOI: 10.1021/Jp000623Z |
0.326 |
|
| 2000 |
Li S, Hall MB, Eckert J, Jensen CM, Albinati A. Transition metal polyhydride complexes. 10. Intramolecular hydrogen exchange in the octahedral iridium(III) dihydrogen dihydride complexes IrXH2(η2-H2)(PR3)2 (X = Cl, Br, I) Journal of the American Chemical Society. 122: 2903-2910. DOI: 10.1021/Ja993877A |
0.419 |
|
| 2000 |
Hall MB. Perspective on “The spectra and electronic structure of the tetrahedral ions MnO 4 − , CrO 4 − , and ClO 4 − ” Theoretical Chemistry Accounts. 103: 221-224. DOI: 10.1007/978-3-662-10421-7_17 |
0.323 |
|
| 2000 |
Low AA, Hall MB. Benzene chromium tricarbonyl revisited: Theoretical study of the structure and dynamics of (?6-C6H6)Cr(CO)3 International Journal of Quantum Chemistry. 77: 152-160. DOI: 10.1002/(Sici)1097-461X(2000)77:1<152::Aid-Qua14>3.0.Co;2-Q |
0.378 |
|
| 1999 |
Li GM, Niu S, Segi M, Zingaro RA, Yamamoto H, Watanabe K, Nakajima T, Hall MB. [4 + 2] Dimerization and Cycloaddition Reactions of alpha,beta-Unsaturated Selenoaldehydes and Selenoketones. The Journal of Organic Chemistry. 64: 1565-1575. PMID 11674220 DOI: 10.1021/Jo982028N |
0.33 |
|
| 1999 |
Li S, Hall MB. Transition Metal Polyhydride Complexes. 11. Mechanistic Studies of the Cis to Trans Isomerization of the Iridium(III) Dihydride Ir(H)2(CO)L (L = C6H3(CH2P(H)2)2) Organometallics. 18: 5682-5687. DOI: 10.1021/Om9906868 |
0.403 |
|
| 1999 |
Miller TF, Hall MB. Structural and bonding trends in platinum-carbon clusters Journal of the American Chemical Society. 121: 7389-7396. DOI: 10.1021/Ja990854N |
0.54 |
|
| 1999 |
Niu S, Thomson LM, Hall MB. Theoretical Characterization of the Reaction Intermediates in a Model of the Nickel−Iron Hydrogenase ofDesulfovibrio gigas Journal of the American Chemical Society. 121: 4000-4007. DOI: 10.1021/Ja983469R |
0.39 |
|
| 1999 |
Bayse CA, Hall MB. Prediction of the Geometries of Simple Transition Metal Polyhydride Complexes by Symmetry Analysis Journal of the American Chemical Society. 121: 1348-1358. DOI: 10.1021/Ja981965+ |
0.666 |
|
| 1999 |
Niu S, Hall MB. Theoretical studies of inorganic and organometallic reaction mechanisms. 15. Catalytic alkane dehydrogenation by iridium(III) complexes Journal of the American Chemical Society. 121: 3992-3999. DOI: 10.1021/Ja981314D |
0.427 |
|
| 1999 |
Hall MB, Niu S, Reibenspies JH. On the origin of apparently short carbon–carbon double bonds in transition-metal vinyl complexes Polyhedron. 18: 1717-1724. DOI: 10.1016/S0277-5387(99)00010-8 |
0.436 |
|
| 1998 |
Niu S, Zarić S, Bayse CA, Strout DL, Hall MB. Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 14. β-Hydrogen Transfer and Alkene/Alkyne Insertion at a Cationic Iridium Center Organometallics. 17: 5139-5147. DOI: 10.1021/Om980429N |
0.674 |
|
| 1998 |
Bayse CA, Hall MB, Pleune B, Poli R. Experimental and Theoretical Studies of Nonclassical d0Cyclopentadienyl Polyhydride Complexes of Molybdenum and Tungsten Organometallics. 17: 4309-4315. DOI: 10.1021/Om9803523 |
0.601 |
|
| 1998 |
Bayse CA, Hall MB. Transition Metal Polyhydride Complexes. 9. The Effect of Ligand σ- and π-Bonding on the H−Ta−H Bond Angle in Six-Coordinate Tantalum(V) Dihydride Complexes Organometallics. 17: 4861-4868. DOI: 10.1021/Om980310E |
0.681 |
|
| 1998 |
Miller TF, Strout DL, Hall MB. Linear semibridging carbonyls. 6. Structure and bonding in the dimers of 17-electron tantalum hexacarbonyl and tetracarbonyl diphosphine Organometallics. 17: 4161-4168. DOI: 10.1021/Om980144A |
0.599 |
|
| 1998 |
Strout DL, Miller TF, Hall MB. Structure and stability of palladium-carbon cations Journal of Physical Chemistry A. 102: 6307-6310. DOI: 10.1021/Jp980640C |
0.522 |
|
| 1998 |
Strout DL, Hall MB. Structure and Stability of Lanthanum−Carbon Cations The Journal of Physical Chemistry A. 102: 641-645. DOI: 10.1021/Jp972583D |
0.307 |
|
| 1998 |
Zarić S, Hall MB. Prediction of the Reactive Intermediates in Alkane Activation by Tris(pyrazolyl borate)rhodium Carbonyl The Journal of Physical Chemistry A. 102: 1963-1964. DOI: 10.1021/Jp971713F |
0.386 |
|
| 1998 |
Niu S, Hall MB. Inter- and intramolecular C-H activation by a cationic iridium(III) center via oxidative-addition reductive-elimination and σ-bond metathesis pathways Journal of the American Chemical Society. 120: 6169-6170. DOI: 10.1021/Ja980297P |
0.375 |
|
| 1997 |
Thomas JLC, Hall MB. Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 12. Intramolecular Carbon−Hydrogen Bond Activation in (Butenyl)manganese Tricarbonyl Organometallics. 16: 2318-2324. DOI: 10.1021/Om9701229 |
0.409 |
|
| 1997 |
Jiménez-Cataño R, Niu S, Hall MB. Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 10. Reversal in Stability of Rhodium and Iridium η2-Ethene and Hydridovinyl Complexes Organometallics. 16: 1962-1968. DOI: 10.1021/Om960996F |
0.377 |
|
| 1997 |
Abugideiri F, Fettinger JC, Pleune B, Poli R, Bayse CA, Hall MB. Synthesis, Structure, and Hydride−Deuteride Exchange Studies of CpMoH3(PMe2Ph)2and Theoretical Studies of the CpMoH3(PMe3)2Model System Organometallics. 16: 1179-1185. DOI: 10.1021/Om960360O |
0.604 |
|
| 1997 |
Thomas JLC, and CWBJ,,, Hall MB. Binding of Nitric Oxide to First-Transition-Row Metal Cations: An ab Initio Study Journal of Physical Chemistry A. 101: 8530-8539. DOI: 10.1021/Jp9714936 |
0.388 |
|
| 1997 |
Zarić S, Hall MB. Ab Initio Calculations of the Geometries and Bonding Energies of Alkane and Fluoroalkane Complexes with Tungsten Pentacarbonyl The Journal of Physical Chemistry A. 101: 4646-4652. DOI: 10.1021/Jp970792S |
0.428 |
|
| 1997 |
Couty M, Hall MB. Generalized Molecular Orbital Theory II The Journal of Physical Chemistry A. 101: 6936-6944. DOI: 10.1021/Jp963953L |
0.304 |
|
| 1997 |
Niu S, Hall MB. Comparison of Hartree−Fock, Density Functional, Møller−Plesset Perturbation, Coupled Cluster, and Configuration Interaction Methods for the Migratory Insertion of Nitric Oxide into a Cobalt−Carbon Bond The Journal of Physical Chemistry A. 101: 1360-1365. DOI: 10.1021/Jp961558P |
0.403 |
|
| 1997 |
Niu S, Hall MB. Theoretical studies of inorganic and organometallic reaction mechanisms. 11. Migratory insertion of coordinated nitric oxide into cobalt-carbon bonds Journal of the American Chemical Society. 119: 3077-3086. DOI: 10.1021/Ja961995H |
0.413 |
|
| 1997 |
Zarić S, Couty M, Hall MB. Ab Initio Calculations of the Geometry and Vibrational Frequencies of the Triplet State of Tungsten Pentacarbonyl Amine: A Model for the Unification of the Preresonance Raman and the Time-Resolved Infrared Experiments Journal of the American Chemical Society. 119: 2885-2888. DOI: 10.1021/Ja9612662 |
0.313 |
|
| 1997 |
Bayse CA, Hall MB. Pseudo second-order Jahn-Teller effects and symmetry considerations in transition metal polyhydride complexes Inorganica Chimica Acta. 259: 179-184. DOI: 10.1016/S0020-1693(97)05463-7 |
0.668 |
|
| 1997 |
Couty M, Bayse CA, Hall MB. Extremely localized molecular orbitals (ELMO): a non-orthogonal Hartree-Fock method Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 97: 96-109. DOI: 10.1007/S002140050242 |
0.61 |
|
| 1996 |
Jiménez-Cataño R, Hall MB. Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 9. Intermolecular versus Intramolecular Carbon−Hydrogen Bond Activation in Zirconium, Rhodium, and Iridium Complexes Organometallics. 15: 1889-1897. DOI: 10.1021/Om950416Z |
0.394 |
|
| 1996 |
Strout DL, Hall MB. Small Yttrium−Carbon and Lanthanum−Carbon Clusters: Rings Are Most Stable The Journal of Physical Chemistry. 100: 18007-18009. DOI: 10.1021/Jp962367P |
0.321 |
|
| 1996 |
Couty M, Bayse CA, Jiménez-Cataño R, Hall MB. Controversial Exothermicity of the Oxidative Addition of Methane to (Cyclopentadienyl)rhodium Carbonyl The Journal of Physical Chemistry. 100: 13976-13978. DOI: 10.1021/Jp9609693 |
0.652 |
|
| 1996 |
Bayse CA, Couty M, Hall MB. Transition Metal Polyhydride Complexes. 8. Pentahydrido(cyclopentadienyl)osmium(VI) Journal of the American Chemical Society. 118: 8916-8919. DOI: 10.1021/Ja961265+ |
0.687 |
|
| 1996 |
Strout DL, Zarić S, Niu S, Hall MB. Methane Metathesis at a Cationic Iridium Center Journal of the American Chemical Society. 118: 6068-6069. DOI: 10.1021/Ja961057H |
0.342 |
|
| 1995 |
Taylor DK, Bytheway I, Barton DHR, Bayse CA, Hall MB. Toward the generation of NO in biological systems. Theoretical studies of the N2O2 grouping Journal of Organic Chemistry. 60: 435-444. DOI: 10.1021/Jo00107A024 |
0.576 |
|
| 1995 |
Bytheway I, Hall MB. Electronic Structures of Peroxonickel(II) Bis(isocyanide) Complexes Inorganic Chemistry. 34: 3741-3746. DOI: 10.1021/Ic00118A022 |
0.326 |
|
| 1994 |
Lin Z, Hall MB. Stabilities of Metallacyclobutadiene and Metalatetrahedrane Complexes Organometallics. 13: 2878-2884. DOI: 10.1021/Om00019A050 |
0.476 |
|
| 1994 |
Haw JF, Hall MB, Alvarado-Swaisgood AE, Munson EJ, Lin Z, Beck LW, Howard T. Integrated NMR and Ab initio study of acetonitrile in zeolites: A reactive complex model of zeolite acidity Journal of the American Chemical Society. 116: 7308-7318. DOI: 10.1021/Ja00095A039 |
0.542 |
|
| 1994 |
Lin Z, Hall MB. Transition Metal Polyhydride Complexes. 7. Classical and Nonclassical Structures of [ReH4(CO)(PR3)3]+ Journal of the American Chemical Society. 116: 4446-4448. DOI: 10.1021/Ja00089A036 |
0.506 |
|
| 1994 |
Pietsch MA, Hall MB. Donor-Acceptor (Push-Pull) Ethanes: Possible Bond Stretch Isomers of 1,1,1-Triamino-2,2,2-tricyanoethane and 1,1,1-Triamino-2,2,2-trinitroethane The Journal of Physical Chemistry. 98: 11373-11378. DOI: 10.1021/J100095A020 |
0.331 |
|
| 1994 |
Bytheway I, Hall MB. Theoretical Calculations of Metal-Dioxygen Complexes Chemical Reviews. 94: 639-658. DOI: 10.1021/Cr00027A005 |
0.352 |
|
| 1994 |
Lin Z, Hall MB, Guest MF, Sherwood P. Theoretical studies of inorganic and organometallic reaction mechanisms. 8. Hydrogen exchange in the β-agostic ethylene complex of cyclopentadienyl rhodium Journal of Organometallic Chemistry. 478: 197-203. DOI: 10.1016/0022-328X(94)88172-3 |
0.571 |
|
| 1994 |
Lin Z, Hall MB. Transition metal polyhydride complexes: a theoretical view Coordination Chemistry Reviews. 845-879. DOI: 10.1016/0010-8545(94)80084-7 |
0.548 |
|
| 1993 |
Lin Z, Hall MB. Transition metal polyhydride complexes. 6. CpML6-nHn (n = 4-6) complexes Organometallics. 12: 4046-4050. DOI: 10.1021/Om00034A042 |
0.505 |
|
| 1993 |
Song J, Hall MB. Theoretical studies of inorganic and organometallic reaction mechanisms. 6. Methane activation on transient cyclopentadienylcarbonylrhodium Organometallics. 12: 3118-3126. DOI: 10.1021/Om00032A039 |
0.434 |
|
| 1993 |
Richardson NA, Hall MB. Theoretical study of the nature of the (.eta.5-cyclopentadienyl)dicarbonyliron-arene bond. Significance of the .pi. interaction Organometallics. 12: 1338-1343. DOI: 10.1021/Om00028A057 |
0.327 |
|
| 1993 |
Lin Z, Hall MB. Geometric distortions in four-legged piano-stool cyclopentadienyl transition-metal complexes Organometallics. 12: 19-23. DOI: 10.1021/Om00025A009 |
0.499 |
|
| 1993 |
Lin Z, Hall MB. Theoretical Studies on the Stability of M8C12 Clusters Journal of the American Chemical Society. 115: 11165-11168. DOI: 10.1021/Ja00077A014 |
0.486 |
|
| 1993 |
Barton DHR, Hall MB, Lin Z, Parekh SI, Reibenspies J. Unusual attractive interactions between selenium and oxygen in selenoiminoquinones Journal of the American Chemical Society. 115: 5056-5059. DOI: 10.1021/Ja00065A015 |
0.483 |
|
| 1993 |
Barton DHR, Hall MB, Lin Z, Parekh SI. Structure and bonding in cyclic tetrameric selenium-nitrogen and phosphorus-nitrogen systems. A comparative view Journal of the American Chemical Society. 115: 955-958. DOI: 10.1021/Ja00056A020 |
0.508 |
|
| 1993 |
Song J, Hall MB. Theoretical studies of inorganic and organometallic reaction mechanisms. 7. Ab initio potential energy surfaces of carbonyl substitutions on six-coordinate trans-W(CO)4(NO)Cl and Re(CO)5Cl Journal of the American Chemical Society. 115: 327-336. DOI: 10.1021/Ja00054A047 |
0.36 |
|
| 1993 |
Richardson NA, Hall MB. The potential energy surface of xenon dichloride The Journal of Physical Chemistry. 97: 10952-10954. DOI: 10.1021/J100144A009 |
0.35 |
|
| 1993 |
Low AA, Hall MB. Nature of metal-metal interactions in systems with bridging ligands. 2. Electronic and molecular structure of the cyclopentadienylnitrosylcobalt dimer and related molecules Inorganic Chemistry. 32: 3880-3889. DOI: 10.1021/Ic00070A019 |
0.367 |
|
| 1993 |
Lin Z, Hall MB. Structure and bonding in chain-like polyhalonium cations and polyhalide anions Polyhedron. 12: 1499-1504. DOI: 10.1016/S0277-5387(00)84589-1 |
0.552 |
|
| 1993 |
Song J, Hall MB. Electronic structures of the isolobal pair, Ru3(CO)9(CH)2 and (BH)3(CH)2; the eighteen-electron rule versus skeletal electron-pair counting Inorganica Chimica Acta. 213: 75-82. DOI: 10.1016/S0020-1693(00)83816-5 |
0.378 |
|
| 1993 |
Lin Z, Hall MB. A group theoretical analysis on transition-metal complexes with metal-ligand multiple bonds Coordination Chemistry Reviews. 123: 149-167. DOI: 10.1016/0010-8545(93)85054-8 |
0.528 |
|
| 1992 |
Lin Z, Hall MB. Transition metal polyhydride complexes. 5. Complexes with a cyclopentadienyl ligand Organometallics. 11: 3801-3804. DOI: 10.1021/Om00059A050 |
0.52 |
|
| 1992 |
Lin Z, Hall MB. Structure and bonding in M8C12 clusters Journal of the American Chemical Society. 114: 10054-10055. DOI: 10.1021/Ja00051A043 |
0.478 |
|
| 1992 |
Lin Z, Hall MB. Electron density analysis of the transition states of substitution reactions of 17- and 18-electron hexacarbonyl complexes Journal of the American Chemical Society. 114: 6574-6575. DOI: 10.1021/Ja00042A056 |
0.508 |
|
| 1992 |
Lin Z, Hall MB. Transition-metal polyhydride complexes. 3. Relative stabilities of classical and nonclassical isomers Journal of the American Chemical Society. 114: 6102-6108. DOI: 10.1021/Ja00041A031 |
0.507 |
|
| 1992 |
Lin Z, Hall MB. Transition metal polyhydride complexes. 2. Theoretical methods for the determination of stabilities of classical and nonclassical isomers Journal of the American Chemical Society. 114: 2928-2932. DOI: 10.1021/Ja00034A026 |
0.532 |
|
| 1992 |
Simpson CQ, Hall MB. Linear semibridging carbonyls. 4. A consequence of steric crowding and strong metal-to-metal bonding Journal of the American Chemical Society. 114: 1641-1645. DOI: 10.1021/Ja00031A016 |
0.354 |
|
| 1992 |
Sargent AL, Hall MB, Guest MF. Theoretical studies of inorganic and organometallic reaction mechanisms. 3. The origin of the difference in the barrier for the kinetic and thermodynamic products for the oxidative addition of dihydrogen to a square-planar iridium complex Journal of the American Chemical Society. 114: 517-522. DOI: 10.1021/Ja00028A018 |
0.424 |
|
| 1992 |
Lin Z, Hall MB. Transition metal polyhydride complexes. 4. Highly stable nonclassical isomers with octahedral structures Inorganic Chemistry. 31: 4262-4265. DOI: 10.1021/Ic00047A011 |
0.549 |
|
| 1992 |
Lin Z, Hall MB. Theoretical studies of inorganic and organometallic reaction mechanisms. 5. Substitution reactions of 17- and 18-electron transition-metal hexacarbonyl complexes Inorganic Chemistry. 31: 2791-2797. DOI: 10.1021/Ic00039A024 |
0.551 |
|
| 1992 |
Sargent AL, Hall MB. Theoretical studies of inorganic and organometallic reaction mechanisms. 4. Oxidative addition of dihydrogen to d8 square-planar iridium complexes with trans phosphines Inorganic Chemistry. 31: 317-321. DOI: 10.1021/Ic00028A036 |
0.43 |
|
| 1991 |
Song J, Hall MB. Bond-stretch isomers of transition-metal complexes. Do they exist? Inorganic Chemistry. 30: 4433-4437. DOI: 10.1021/Ic00023A029 |
0.38 |
|
| 1991 |
Lin Z, Hall MB. Closed-shell electronic structures for linear LnMXMLn dinuclear transition-metal complexes Inorganic Chemistry. 30: 3817-3822. DOI: 10.1021/Ic00020A009 |
0.518 |
|
| 1991 |
Lin Z, Hall MB. Hydride locations and bonding studies in some silyl polyhydride rhenium complexes Inorganic Chemistry. 30: 2569-2572. DOI: 10.1021/Ic00011A022 |
0.538 |
|
| 1991 |
Low AA, Kunze KL, MacDougall PJ, Hall MB. Nature of metal-metal interactions in systems with bridging ligands. 1. Electronic structure and bonding in octacarbonyldicobalt Inorganic Chemistry. 30: 1079-1086. DOI: 10.1021/Ic00005A037 |
0.361 |
|
| 1991 |
Lin Z, Hall MB. Theoretical studies of inorganic and organometallic reaction mechanisms. 2. The trans effect in square-planar platinum(II) and rhodium(I) substitution reactions Inorganic Chemistry. 30: 646-651. DOI: 10.1021/Ic00004A011 |
0.547 |
|
| 1991 |
Sargent AL, Hall MB. Basis sets for geometry optimizations of second-row transition metal inorganic and organometallic complexes Journal of Computational Chemistry. 12: 923-933. DOI: 10.1002/Jcc.540120804 |
0.322 |
|
| 1990 |
Low AA, Hall MB. Origin of inequivalent chromium-carbonyl bond lengths in chlorotetracarbonylethylidynechromium Organometallics. 9: 701-708. DOI: 10.1021/Om00117A028 |
0.328 |
|
| 1990 |
Sargent AL, Hall MB. Linear semibridging carbonyls-III. Carbonyl and thiocarbonyl ligands as four-electron donors Polyhedron. 9: 1799-1808. DOI: 10.1016/S0277-5387(00)83992-3 |
0.375 |
|
| 1989 |
Sargent AL, Hall MB. Linear semibridging carbonyls. 2. Heterobimetallic complexes containing a coordinatively unsaturated late transition metal center Journal of the American Chemical Society. 111: 1563-1569. DOI: 10.1021/Ja00187A005 |
0.35 |
|
| 1989 |
Davy RD, Hall MB. Theoretical studies of bridging-ligand effects in quadruply bonded dichromium(II) compounds. 3. The first complete geometry optimizations of transition-metal dimer complexes Journal of the American Chemical Society. 111: 1268-1275. DOI: 10.1021/Ja00186A018 |
0.396 |
|
| 1989 |
Davy RD, Hall MB. Theoretical studies of inorganic and organometallic reaction mechanisms. 1. Cis labilization in carbonyl substitution reactions of hexacoordinate chromium(0) and manganese(I) pentacarbonyl complexes Inorganic Chemistry. 28: 3524-3529. DOI: 10.1021/Ic00317A026 |
0.344 |
|
| 1989 |
Adams RD, Babin JE, Estrada J, Wang J, Hall MB, Low AA. Cluster synthesis—XXIII. The synthesis, structure and bonding of Fe4(CO)10(μ-CO)(μ4-S)2 Polyhedron. 8: 1885-1890. DOI: 10.1016/S0277-5387(00)86409-8 |
0.435 |
|
| 1988 |
Griewe GL, Hall MB. Electronic structure of metal dimers. Photoelectron spectra and molecular orbital calculations of dicarbonyl- and dinitrosyl-bridged cobalt, rhodium, and iridium cyclopentadienyl dimers Organometallics. 7: 1923-1930. DOI: 10.1021/Om00099A005 |
0.377 |
|
| 1988 |
Williamson RL, Hall MB. Calculations of the geometric and electronic structure of trichloromethyltitanium: is there an agostic hydrogen interaction? Journal of the American Chemical Society. 110: 4428-4429. DOI: 10.1021/Ja00221A061 |
0.336 |
|
| 1988 |
Griewe GL, Hall MB. Electronic structure of metal clusters. 6. Photoelectron spectra and molecular orbital calculations of bis(.mu.3-sulfido)- and bis(.mu.3-selenido)nonacarbonyltriosmium Inorganic Chemistry. 27: 2250-2255. DOI: 10.1021/Ic00286A009 |
0.352 |
|
| 1988 |
Davy RD, Hall MB. Effect of d-orbital occupation on the coordination geometry of metal hydrates: full-gradient ab initio calculations on metal ion monohydrates Inorganic Chemistry. 27: 1417-1421. DOI: 10.1021/Ic00281A024 |
0.316 |
|
| 1988 |
Bernard Gill J, Hall M, Taylor N. Electrolyte solutions in liquid ammonia—x. A cyclic voltammetric examination of electron transfer between solvated ruthenium(III) and ruthenium(II) cations, and anodic passivation of platinum electrodes Electrochimica Acta. 33: 891-896. DOI: 10.1016/0013-4686(88)80085-9 |
0.311 |
|
| 1987 |
Byers BP, Hall MB. Comparison of isolobal fragments: photoelectron spectra and molecular orbital calculations of (arene)tricarbonylchromium, -molybdenum, and-tungsten complexes Organometallics. 6: 2319-2325. DOI: 10.1021/Om00154A009 |
0.345 |
|
| 1987 |
Kunze KL, Hall MB. Ab initio calculation of the electron density of tetraazatetraoxatricyclotetradecane: an explanation for the deficiency of charge density in certain covalent bonds Journal of the American Chemical Society. 109: 7617-7623. DOI: 10.1021/Ja00259A006 |
0.333 |
|
| 1987 |
Ash CE, Darensbourg MY, Hall MB. Temperature and solvent dependence of scalar coupling constants in salts of trans-HFe(CO)3PR3 - Journal of the American Chemical Society. 109: 4173-4180. DOI: 10.1021/Ja00248A008 |
0.476 |
|
| 1987 |
Byers BP, Hall MB. Interruption of conjugation in transition metal bound polyenes: a reinvestigation of the x-ray crystal structure of (hexamethylbenzene)tricarbonylchromium Inorganic Chemistry. 26: 2186-2188. DOI: 10.1021/Ic00260A036 |
0.311 |
|
| 1987 |
Hall MB. Problems in the theoretical description of metal-metal multiple bonds or how I learned to hate the electron correlation problem Polyhedron. 6: 679-684. DOI: 10.1016/S0277-5387(00)86875-8 |
0.325 |
|
| 1987 |
Gill J, Hall M, MacIntosh D. Electrolyte solutions in liquid ammonia—IX. Electrodeposition and electrodissolution of metals from their salts Electrochimica Acta. 32: 589-595. DOI: 10.1016/0013-4686(87)87046-9 |
0.326 |
|
| 1987 |
Williamson RL, Hall MB. Geometry optimization of organometallic complexes: A study of basis sets International Journal of Quantum Chemistry. 32: 503-512. DOI: 10.1002/Qua.560320749 |
0.398 |
|
| 1986 |
Begley MJ, Hall M, Nunn M, Sowerby DB. The crystal structures of [Hpy]2[Sb2O BrnCl6-N] where n = 0, 2, and 4 and Hpy = pyridinium; Stabilisation by very strong N-H ⋯ O hydrogen bonds Journal of the Chemical Society, Dalton Transactions. 1735-1739. DOI: 10.1039/Dt9860001735 |
0.333 |
|
| 1986 |
Kunze KL, Hall MB. Why the accumulation of electron density appears weak or absent in certain covalent bonds Journal of the American Chemical Society. 108: 5122-5127. DOI: 10.1021/Ja00277A014 |
0.329 |
|
| 1986 |
Hall M, Sowerby DB, Falshaw CP. Phenylantimony bis(monothioacetate); its preparation, structure and stability Journal of Organometallic Chemistry. 315: 321-328. DOI: 10.1016/0022-328X(86)80452-1 |
0.333 |
|
| 1986 |
BEGLEY MJ, HALL M, NUNN M, SOWERBY DB. ChemInform Abstract: The Crystal Structures of (Hpy)2(Sb2OBrnCl6-n) where n: 0, 2, and 4 and Hpy = Pyridinium; Stabilisation by Very Strong N - H- - -O Hydrogen Bonds Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198651049 |
0.304 |
|
| 1986 |
KUNZE KL, HALL MB. ChemInform Abstract: Why the Accumulation of Electron Density Appears Weak or Absent in Certain Covalent Bonds Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198648002 |
0.333 |
|
| 1985 |
Taylor TE, Hall MB. Problems in the theoretical structure of organometallic molecules: generalized molecular orbital, configuration interaction calculations on ferrocene Chemical Physics Letters. 114: 338-342. DOI: 10.1016/0009-2614(85)80927-1 |
0.37 |
|
| 1985 |
Newton JE, Hall MB. Generalized molecular orbital calculations on transition-metal dioxygen complexes: model for manganese porphyrin Inorganic Chemistry. 24: 2573-2577. DOI: 10.1002/Chin.198548058 |
0.36 |
|
| 1985 |
Kok RA, Hall MB. Theoretical studies of bridging-ligand effects in quadruply bonded dichromium(II) compounds Inorganic Chemistry. 24: 1542-1546. DOI: 10.1002/Chin.198538069 |
0.349 |
|
| 1984 |
Chinn JW, Hall MB. Comparison of isolobal fragments: bonding of tricarbonyliron and cyclopentadienylcobalt to cyclobutadiene and cyclopentadienone Organometallics. 3: 284-288. DOI: 10.1021/Om00080A021 |
0.348 |
|
| 1984 |
Chesky PT, Hall MB. Electronic structure of triple-decker sandwiches. Photoelectron spectra and molecular orbital calculations of bis(.eta.5-cyclopentadienyl)(.mu.,.eta.6-benzene)divanadium and bis(.eta.5-cyclopentadienyl)(.mu.,.eta.6-mesitylene)divanadium Journal of the American Chemical Society. 106: 5186-5188. DOI: 10.1021/Ja00330A024 |
0.362 |
|
| 1984 |
Newton JE, Hall MB. Generalized molecular orbital calculations on transition-metal dioxygen complexes. Models for iron and cobalt porphyrins Inorganic Chemistry. 23: 4627-4632. DOI: 10.1002/Chin.198520082 |
0.365 |
|
| 1984 |
Powell CB, Hall MB. Molecular orbital calculations on dinitrogen-bridged transition-metal dimers Inorganic Chemistry. 23: 4619-4627. DOI: 10.1002/Chin.198520081 |
0.342 |
|
| 1984 |
Morris-Sherwood BJ, Powell CB, Hall MB. Photoelectron spectra and molecular orbital calculations on bis(cyclopentadienyldicarbonylchromium, -molybdenum, and -tungsten): nature of the bonding of linear semibridging carbonyls Journal of the American Chemical Society. 106: 5079-5083. DOI: 10.1002/Chin.198451069 |
0.372 |
|
| 1984 |
Taylor TE, Hall MB. Theoretical comparison between nucleophilic and electrophilic transition metal carbenes using generalized molecular orbital and configuration interaction methods Journal of the American Chemical Society. 106: 1576-1584. DOI: 10.1002/Chin.198426066 |
0.317 |
|
| 1983 |
Hall M, Sowerby DB. Donor properties of triphenylantimony dihalides: Preparation and crystal structures of Ph3SbCl2·SbCl3 and [Ph3SbCl][SbCl6] Journal of the Chemical Society, Dalton Transactions. 1095-1099. DOI: 10.1039/Dt9830001095 |
0.328 |
|
| 1983 |
Kok RA, Hall MB. Bridging ligand effects in quadruply bonded dichromium(II) compounds Journal of the American Chemical Society. 105: 676-677. DOI: 10.1021/Ja00341A088 |
0.341 |
|
| 1983 |
Chinn JW, Hall MB. Generalized molecular orbital calculations on the ground and ionic states of (.eta.4-cyclobutadiene)tricarbonyliron(0) Inorganic Chemistry. 22: 2759-2766. DOI: 10.1021/Ic00161A023 |
0.323 |
|
| 1983 |
Kok RA, Hall MB. Electronic structure and dissociation energy of the molybdenum-to-molybdenum triple bond Inorganic Chemistry. 22: 728-734. DOI: 10.1021/Ic00147A006 |
0.346 |
|
| 1983 |
Sherwood DE, Hall MB. Theoretical study of the dissociation of a single carbonyl from chromium hexacarbonyl Inorganic Chemistry. 22: 93-100. DOI: 10.1021/Ic00143A021 |
0.303 |
|
| 1983 |
Chesky PT, Hall MB. Electronic structure of metal clusters. 5. Photoelectron spectra and molecular orbital calculations of hydrogen- and halogen-bridged triosmium decacarbonyls Inorganic Chemistry. 22: 3327-3335. DOI: 10.1002/Chin.198405066 |
0.37 |
|
| 1983 |
Chesky PT, Hall MB. Electronic structure of metal clusters. 4. Photoelectron spectra and molecular orbital calculations on cobalt, iron, ruthenium, and osmium sulfide nonacarbonyl clusters Inorganic Chemistry. 22: 2998-3007. DOI: 10.1002/Chin.198402070 |
0.328 |
|
| 1983 |
Chinn JWJ, Hall MB. GENERALIZED MOLECULAR ORBITAL CALCULATIONS ON THE GROUND AND IONIC STATES OF (η4-CYCLOBUTADIENE)TRICARBONYLIRON(0) Cheminform. 14. DOI: 10.1002/Chin.198352055 |
0.319 |
|
| 1983 |
Kok RA, Hall MB. A theoretical investigation of the bond length of dichromium The Journal of Physical Chemistry. 87: 715-717. DOI: 10.1002/Chin.198323002 |
0.313 |
|
| 1983 |
KOK RA, HALL MB. ChemInform Abstract: BRIDGING LIGAND EFFECTS IN QUADRUPLY BONDED DICHROMIUM(II) COMPOUNDS Chemischer Informationsdienst. 14. DOI: 10.1002/Chin.198321077 |
0.345 |
|
| 1982 |
Sherwood DE, Hall MB. Electronic structure of metal clusters. 3. Photoelectron spectra and molecular orbital calculations on nonacarbonyltris(.mu.-hydrido)(.mu.3-alkylidyne)triruthenium Organometallics. 1: 1519-1524. DOI: 10.1021/Om00071A023 |
0.335 |
|
| 1982 |
Sherwood DE, Hall MB. Electronic structure of metal clusters. 2. Photoelectron spectra and molecular orbital calculations on decacarbonyldihydridotriosmium Inorganic Chemistry. 21: 3458-3464. DOI: 10.1021/Ic00139A038 |
0.332 |
|
| 1982 |
Bursten BE, Cotton FA, Hall MB, Najjar RC. Survey of the bonding in several structural types of trinuclear molybdenum and tungsten cluster compounds Inorganic Chemistry. 21: 302-307. DOI: 10.1021/Ic00131A057 |
0.536 |
|
| 1982 |
Bursten BE, Cotton FA, Hall MB, Najjar RC. Survey of the bonding in several structural types of trinuclear molybdenum and tungsten cluster compounds Inorganic Chemistry. 21: 302-307. |
0.48 |
|
| 1981 |
Chesky PT, Hall MB. Electronic structure of metal clusters. 1. Photoelectron spectra and molecular orbital calculations on alkylidynetricobalt nonacarbonyl clusters Inorganic Chemistry. 20: 4419-4425. DOI: 10.1021/Ic50226A077 |
0.304 |
|
| 1981 |
Morris-Sherwood BJ, Kolthammer BWS, Hall MB. Photoelectron spectra of and molecular orbital calculations on (.eta.5-cyclopentadienyl)dinitrosylhalochromium and -tungsten Inorganic Chemistry. 20: 2771-2776. DOI: 10.1021/Ic50223A005 |
0.302 |
|
| 1981 |
Morris-Sherwood BJ, Hall MB. Theoretical study of the structure of tetraborane(10) Chemical Physics Letters. 84: 194-196. DOI: 10.1016/0009-2614(81)85399-7 |
0.339 |
|
| 1980 |
Hall M, Sowerby DB. Antimony(III) acetate and thioacetate: Spectra and crystal structures Journal of the Chemical Society, Dalton Transactions. 1292-1296. DOI: 10.1039/Dt9800001292 |
0.356 |
|
| 1980 |
Lynch TJ, Newcomb M, Bergbreiter DE, Hall MB. Molecular structure of the lithium enolate of acetaldehyde The Journal of Organic Chemistry. 45: 5005-5006. DOI: 10.1021/Jo01312A045 |
0.35 |
|
| 1980 |
Bursten BE, Cotton FA, Hall MB. Dimolybdenum: nature of the sextuple bond Journal of the American Chemical Society. 102: 6348-6349. DOI: 10.1021/Ja00540A034 |
0.549 |
|
| 1980 |
Hall MB. Bond energy and conformation of the molybdenum-to-molybdenum triple bond Journal of the American Chemical Society. 102: 2104-2106. DOI: 10.1021/Ja00526A065 |
0.328 |
|
| 1980 |
Sherwood DE, Hall MB. Theoretical study of vibrational interaction coordinates and .pi. bonding in chromium hexacarbonyl. Comparison with cobalt hexacyanide and nickel tetracarbonyl Inorganic Chemistry. 19: 1805-1809. DOI: 10.1021/Ic50208A077 |
0.353 |
|
| 1980 |
Hawkins TW, Hall MB. Ab initio molecular orbital calculations on square-pyramidal iron nitrosyls. Geometry and electronic structure of {FeNO}6, {FeNO}7, and {FeNO}8 systems Inorganic Chemistry. 19: 1735-1739. DOI: 10.1021/Ic50208A062 |
0.344 |
|
| 1980 |
Hawkins TW, Hall MB. Ab Initio Molecular Orbital Calculations On Square-Pyramidal Iron Nitrosyls. Geometry And Electronic Structure Of (Feno)6, (Feno)7, And (Feno)8 Systems Cheminform. 11. DOI: 10.1002/Chin.198037065 |
0.344 |
|
| 1980 |
Bailey NA, Fenton DE, Franklin MV, Hall M. Ternary complexes of copper(II) with mixed acetylacetonate and nitrogen-containing ligands Journal of the Chemical Society, Dalton Transactions. 984-990. DOI: 10.1002/Chin.198034278 |
0.313 |
|
| 1978 |
Yarbrough LW, Hall MB. Photoelectron spectral assignments based on ab initio MO calculations for the bicyclic phosphorus compounds P[OCH2]3CMe and P[CH2O]3CMe Journal of the Chemical Society, Chemical Communications. 161-162. DOI: 10.1039/C39780000161 |
0.318 |
|
| 1978 |
Sherwood DE, Hall MB. Electronic structure of mixed-valence ions: ESCA and MO calculations on [.eta.5-C5H5Fe(CO)]2-.mu.-Ph2P(CH2)nPPh2m+, (n = 1, 2); (m = 0, 1) Inorganic Chemistry. 17: 3397-3401. DOI: 10.1021/Ic50190A020 |
0.332 |
|
| 1978 |
Yarbrough LW, Hall MB. Photoelectron spectra of substituted chromium, molybdenum, and tungsten pentacarbonyls. Relative .pi.-acceptor and .sigma.-donor properties of various phosphorus ligands Inorganic Chemistry. 17: 2269-2275. DOI: 10.1021/Ic50186A051 |
0.323 |
|
| 1978 |
Hall MB. Generalized‐molecular‐orbital theory: Simple multiconfiguration self‐consistent‐field method International Journal of Quantum Chemistry. 14: 613-621. DOI: 10.1002/Qua.560140508 |
0.343 |
|
| 1975 |
Teo BK, Hall MB, Fenske RF, Dahl LF. Nonparameterized molecular orbital calculations of ligand-bridged Fe2(CO)6X2 type dimers containing metal-metal interactions Inorganic Chemistry. 14: 3103-3117. DOI: 10.1021/Ic50154A048 |
0.658 |
|
| 1974 |
Connor JA, Derrick LMR, Hall MB, Hillier IH, Guest MF, Higginson BR, Lloyd DR. The electronic structure of transition metal complexes containing organic ligands: 1. Low and high energy photoelectron spectra and ab initio scf mo calculations of iron tricarbonyl butadiene Molecular Physics. 28: 1193-1205. DOI: 10.1080/00268977400102511 |
0.605 |
|
| 1974 |
Teo BK, Hall MB, Fenske RF, Dahl LF. Nonparameterized MO calculations of ligand-bridged M2(CO)8-(U2-X)2-type dimers containing metalmetal interactions: Evidence for dictation of stereochemistry by one-electron and two-electron metalmetal σ-type bonds Journal of Organometallic Chemistry. 70: 413-420. DOI: 10.1016/S0022-328X(00)83374-4 |
0.631 |
|
| 1973 |
Guest M, Hall M, Hillier I. Ab initiomolecular orbital calculations of transition metal complexes Molecular Physics. 25: 629-640. DOI: 10.1080/00268977300100571 |
0.455 |
|
| 1973 |
Guest MF, Hall MB, Hillier IH. ab initio molecular orbital study of the geometry of the interhalogens Journal of the Chemical Society, Faraday Transactions 2. 69: 1829. DOI: 10.1039/F29736901829 |
0.333 |
|
| 1973 |
Connor JA, Hall MB, Hillier IH, Meredith WNE, Barber M, Herd Q. High energy photoelectron spectroscopy of transition metal complexes. Part 3.—Direct measurement and interpretation of the core level shifts between free and complexed CO, and the bonding in some substituted manganese pentacarbonyls J. Chem. Soc., Faraday Trans. 2. 69: 1677-1684. DOI: 10.1039/F29736901677 |
0.603 |
|
| 1973 |
Aarons LJ, Guest MF, Hall MB, Hillier IH. Theoretical study of the geometry of PH3, PF3 and their ground ionic states Journal of the Chemical Society, Faraday Transactions. 69: 643-647. DOI: 10.1039/F29736900643 |
0.325 |
|
| 1973 |
Barber M, Connor JA, Derrick LMR, Hall MB, Hillier IH. High energy photoelectron spectroscopy of transition metal complexes. Part 2. - Metallocenes Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 69: 559-562. DOI: 10.1039/F29736900559 |
0.554 |
|
| 1973 |
Lloyd MK, McCleverty JA, Orchard DG, Connor JA, Hall MB, Hillier IH, Jones EM, McEwen GK. Electrochemical oxidation of organometallic complexes. Carbene and Lewis base complexes of chromium, molybdenum, and tungsten carbonyls Journal of the Chemical Society-Dalton Transactions. 1743-1747. DOI: 10.1039/Dt9730001743 |
0.358 |
|
| 1973 |
LLOYD MK, MCCLEVERTY JA, ORCHARD DS, CONNOR JA, HALL MB, HILLIER IH, JONES EM, MCEWEN GK. ChemInform Abstract: ELECTROCHEMICAL OXIDATION OF ORGANOMETALLIC COMPLEXES, CARBENE AND LEWIS BASE COMPLEXES OF CHROMIUM, MOLYBDENUM, AND TUNGSTEN CARBONYLS Chemischer Informationsdienst. 4: no-no. DOI: 10.1002/Chin.197346371 |
0.53 |
|
| 1973 |
BARBER M, CONNOR JA, DERRICK LMR, HALL MB, HILLIER IH. ChemInform Abstract: HOCHENERGIE-PHOTOELEKTRONENSPEKTROSKOPIE VON UEBERGANGSMETALLKOMPLEXEN 2. MITT. METALLOCENE Chemischer Informationsdienst. 4: no-no. DOI: 10.1002/Chin.197320376 |
0.476 |
|
| 1972 |
Barber M, Connor JA, Guest MF, Hall MB, Hillier IH, Meredith WNE. High energy photoelectron spectroscopy of transition metal complexes. Part 1.—Bonding in substituted and unsubstituted first row carbonyls Faraday Discuss. Chem. Soc.. 54: 219-226. DOI: 10.1039/Dc9725400219 |
0.585 |
|
| 1972 |
Hall MB, Fenske RF. Force constants and the electronic structure of carbonyl groups. d6 carbonyl halides and dihalides Inorganic Chemistry. 11: 1619-1624. DOI: 10.1021/Ic50113A032 |
0.6 |
|
| 1972 |
Hall MB, Fenske RF. Electronic structure and bonding in methyl- and perfluoromethyl(pentacarbonyl)manganese Inorganic Chemistry. 11: 768-775. DOI: 10.1021/Ic50110A022 |
0.628 |
|
| 1972 |
Hall M, Guest M, Hillier I. The bonding and photoelectron spectra of Mn(CO)5H and Mn(CO)5CH3 Chemical Physics Letters. 15: 592-593. DOI: 10.1016/0009-2614(72)80380-4 |
0.402 |
|
| 1972 |
HALL MB, FENSKE RF. ChemInform Abstract: KRAFTKONSTANTEN UND ELEKTRONENSTRUKTUR VON CARBONYLGRUPPEN, UNTERSUCHUNG VON CARBONYLHALOGENIDEN UND -DIHALOGENIDEN (I) Chemischer Informationsdienst. 3. DOI: 10.1002/Chin.197239340 |
0.562 |
|
| 1972 |
HALL MB, FENSKE RF. ChemInform Abstract: ELEKTRONENSTRUKTUR UND BINDUNG VON METHYL- UND TRIFLUORMETHYLPENTACARBONYLMANGAN Chemischer Informationsdienst. 3: no-no. DOI: 10.1002/Chin.197225377 |
0.562 |
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| Show low-probability matches. |
