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Daniel H. Ess, Ph.D. - Publications

Affiliations: 
Chemistry Brigham Young University, Provo, UT, United States 
Area:
Theoretical organic chemistry
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145 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Behnke NE, Kwon YD, Davenport MT, Ess DH, Kürti L. Directing-Group-Free Arene C(sp)-H Amination Using Bulky Aminium Radicals and DFT Analysis of Regioselectivity. The Journal of Organic Chemistry. PMID 37506352 DOI: 10.1021/acs.joc.3c01127  0.305
2022 Koppaka A, Kirkland JK, Periana RA, Ess DH. Experimental Demonstration and Density Functional Theory Mechanistic Analysis of Arene C-H Bond Oxidation and Product Protection by Osmium Tetroxide in a Strongly Basic/Nucleophilic Solvent. The Journal of Organic Chemistry. PMID 36191170 DOI: 10.1021/acs.joc.2c01159  0.54
2022 Maley SM, Lief GR, Buck RM, Sydora OL, Yang Q, Bischof SM, Ess DH. Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts. Journal of Computational Chemistry. PMID 35662063 DOI: 10.1002/jcc.26890  0.542
2021 Ess DH. Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions. Accounts of Chemical Research. PMID 34761673 DOI: 10.1021/acs.accounts.1c00575  0.301
2021 Chen SS, Koppaka A, Periana RA, Ess DH. Theory and Experiment Demonstrate that Sb(V)-Promoted Methane C-H Activation and Functionalization Outcompete Superacid Protonolysis in Sulfuric Acid. Journal of the American Chemical Society. 143: 18242-18250. PMID 34665603 DOI: 10.1021/jacs.1c08170  0.538
2020 Maley SM, Kwon DH, Rollins N, Stanley JC, Sydora OL, Bischof SM, Ess DH. Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization. Chemical Science. 11: 9665-9674. PMID 34094231 DOI: 10.1039/d0sc03552a  0.47
2020 Smith JA, Schouten A, Wilde JH, Westendorff KS, Dickie DA, Ess DH, Harman WD. Experiments and Direct Dynamics Simulations that Probe η2-Arene/Aryl-Hydride Equilibria of Tungsten Benzene Complexes. Journal of the American Chemical Society. PMID 32842728 DOI: 10.1021/Jacs.0C08032  0.444
2020 Wheeler JI, Carlsen R, Ess DH. Mechanistic molecular motion of transition-metal mediated β-hydrogen transfer: quasiclassical trajectories reveal dynamically ballistic, dynamically unrelaxed, two step, and concerted mechanisms. Dalton Transactions (Cambridge, England : 2003). 49: 7747-7757. PMID 32490456 DOI: 10.1039/D0Dt01687J  0.367
2020 Macaulay CM, Samolia M, Ferguson MJ, Sydora OL, Ess DH, Stradiotto M, Turculet L. Synthetic investigations of low-coordinate (N-phosphino-amidinate) nickel chemistry: agostic alkyl complexes and benzene insertion into Ni-H. Dalton Transactions (Cambridge, England : 2003). PMID 32215397 DOI: 10.1039/D0Dt00527D  0.338
2020 Maley S, Kwon D, Rollins N, Stanley JC, Sydora OL, Bischof SM, Ess DH. Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization Chemical Science. 11: 9665-9674. DOI: 10.1039/D0Sc03552A  0.511
2020 Smith JD, Durrant G, Ess DH, Gelfand BS, Piers WE. H/D exchange under mild conditions in arenes and unactivated alkanes with C6D6 and D2O using rigid, electron-rich iridium PCP pincer complexes Chemical Science. DOI: 10.1039/D0Sc02694H  0.356
2020 Kwon D, Maley SM, Stanley JC, Sydora OL, Bischof SM, Ess DH. Why Less Coordination Provides Higher Reactivity Chromium Phosphinoamidine Ethylene Trimerization Catalysts Acs Catalysis. 10: 9674-9683. DOI: 10.1021/Acscatal.0C02595  0.558
2020 Gunsalus NJ, Koppaka A, Hashiguchi BG, Konnick MM, Park SH, Ess DH, Periana RA. SN2 and E2 Branching of Main-Group-Metal Alkyl Intermediates in Alkane CH Oxidation: Mechanistic Investigation Using Isotopically Labeled Main-Group-Metal Alkyls Organometallics. 39: 1907-1916. DOI: 10.1021/Acs.Organomet.0C00120  0.82
2020 Teynor MS, Carlsen R, Ess DH. Relationship Between Energy Landscape Shape and Dynamics Trajectory Outcomes for Methane C–H Activation by Cationic Cp*(PMe3)Ir/Rh/Co(CH3) Organometallics. 39: 1393-1403. DOI: 10.1021/Acs.Organomet.0C00108  0.365
2020 Martinez EE, Jensen CA, Larson AJS, Kenney KC, Clark KJ, Nazari SH, Valdivia‐Berroeta GA, Smith SJ, Ess DH, Michaelis DJ. Monosubstituted, Anionic Imidazolyl Ligands from N−H NHC Precursors and Their Activity in Pd‐Catalyzed Cross‐Coupling Reactions Advanced Synthesis & Catalysis. 362: 2876-2881. DOI: 10.1002/Adsc.202000483  0.315
2019 King CR, Holdaway A, Durrant G, Wheeler J, Suaava L, Konnick MM, Periana RA, Ess DH. Supermetal: SbF-mediated methane oxidation occurs by C-H activation and isobutane oxidation occurs by hydride transfer. Dalton Transactions (Cambridge, England : 2003). PMID 31693026 DOI: 10.1039/C9Dt03564H  0.747
2019 Carlsen R, Jenkins JR, Ess DH. Direct dynamics analysis of the cationic Cp*(PMe)Ir(CH) methane C-H activation mechanism. Faraday Discussions. PMID 31524908 DOI: 10.1039/C9Fd00035F  0.361
2019 Ahn S, Hong M, Sundararajan M, Ess DH, Baik MH. Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling. Chemical Reviews. PMID 31066549 DOI: 10.1021/Acs.Chemrev.9B00073  0.301
2019 Kattamuri PV, Bhakta U, Siriwongsup S, Kwon DH, Alemany LB, Yousufuddin M, Ess DH, Kürti L. Synthesis of Structurally Diverse 3-, 4-, 5- and 6-Membered Heterocycles from Diisopropyl Iminomalonates and Soft C-Nucleophiles. The Journal of Organic Chemistry. PMID 31009563 DOI: 10.1021/Acs.Joc.9B00681  0.311
2019 Cloutier JP, Rechignat L, Canac Y, Ess DH, Zargarian D. C-O and C-N Functionalization of Cationic, NCN-Type Pincer Complexes of Trivalent Nickel: Mechanism, Selectivity, and Kinetic Isotope Effect. Inorganic Chemistry. PMID 30821151 DOI: 10.1021/Acs.Inorgchem.8B03489  0.375
2019 Cardon JM, Coombs JC, Ess DH, Castle SL. Insights into base-free OsO-catalyzed aminohydroxylations employing chiral ligands. Tetrahedron. 75: 945-948. PMID 30774161 DOI: 10.1016/J.Tet.2019.01.018  0.328
2019 Zhang Y, Karunananda MK, Yu H, Clark KJ, Williams W, Mankad NP, Ess DH. Dynamically Bifurcating Hydride Transfer Mechanism and Origin of Inverse Isotope Effect for Heterodinuclear AgRu-Catalyzed Alkyne Semihydrogenation Acs Catalysis. 9: 2657-2663. DOI: 10.1021/Acscatal.8B04130  0.794
2019 Gunsalus NJ, Park SH, Hashiguchi BG, Koppaka A, Smith SJ, Ess DH, Periana RA. Selective N Functionalization of Methane and Ethane to Aminated Derivatives by Main-Group-Directed C–H Activation Organometallics. 38: 2319-2322. DOI: 10.1021/Acs.Organomet.9B00246  0.785
2019 Gunsalus NJ, Park SH, Hashiguchi BG, Koppaka A, Smith SJ, Ess DH, Periana RA. Selective N Functionalization of Methane and Ethane to Aminated Derivatives by Main-Group-Directed C–H Activation Organometallics. 38: 2319-2322. DOI: 10.1021/Acs.Organomet.9B00246  0.785
2019 Gunsalus NJ, Park SH, Hashiguchi BG, Koppaka A, Smith SJ, Ess DH, Periana RA. Selective N Functionalization of Methane and Ethane to Aminated Derivatives by Main-Group-Directed C–H Activation Organometallics. 38: 2319-2322. DOI: 10.1021/Acs.Organomet.9B00246  0.785
2019 Carlsen R, Jenkins JR, Huang TJ, Pugh SL, Ess DH. Paddle Ball Dynamics during Conversion of a Rh–Methyl Hydride Complex to a Rh–Methane σ-Complex through Reductive Coupling Organometallics. 38: 2280-2287. DOI: 10.1021/Acs.Organomet.8B00936  0.313
2019 Kwon D, Small BL, Sydora OL, Bischof SM, Ess DH. Challenge of Using Practical DFT to Model Fe Pendant Donor Diimine Catalyzed Ethylene Oligomerization The Journal of Physical Chemistry C. 123: 3727-3739. DOI: 10.1021/acs.jpcc.9b00129  0.442
2019 Kwon D, Small BL, Sydora OL, Bischof SM, Ess DH. Challenge of Using Practical DFT to Model Fe Pendant Donor Diimine Catalyzed Ethylene Oligomerization The Journal of Physical Chemistry C. 123: 3727-3739. DOI: 10.1021/Acs.Jpcc.9B00129  0.53
2018 Koppaka A, Park T, Hashiguchi B, King C, Konnick M, Ess D, Periana R. Selective C-H Functionalization of Methane and Ethane by a Molecular Sb(V) Complex. Angewandte Chemie (International Ed. in English). PMID 30589173 DOI: 10.1002/Anie.201809159  0.806
2018 Behnke NE, Kielawa R, Kwon DH, Ess DH, Kürti L. Direct Primary Amination of Alkylmetals with NH-Oxaziridine. Organic Letters. PMID 30525689 DOI: 10.1021/Acs.Orglett.8B03734  0.41
2018 Lovato K, Guo L, Xu QL, Liu F, Yousufuddin M, Ess DH, Kürti L, Gao H. Transition metal-free direct dehydrogenative arylation of activated C(sp)-H bonds: synthetic ambit and DFT reactivity predictions. Chemical Science. 9: 7992-7999. PMID 30450183 DOI: 10.1039/C8Sc02758G  0.369
2018 Carlsen R, Wohlgemuth N, Hamill L, Ess DH. Dynamical Mechanism May Avoid High-Oxidation State Ir(V)-H Intermediate and Coordination Complex in Alkane and Arene C-H Activation by Cationic Ir(III) Phosphine. Journal of the American Chemical Society. PMID 30066561 DOI: 10.1021/Jacs.8B05238  0.441
2018 Saavedra DI, Rencher BD, Kwon DH, Smith SJ, Ess DH, Andrus MB. Synthesis and Computational Studies Demonstrate the Utility of an Intramolecular Styryl Diels-Alder Reaction and BHT Assisted [1,3]-shift to Construct Anticancer dl-Deoxypodophyllotoxin. The Journal of Organic Chemistry. PMID 29342353 DOI: 10.1021/Acs.Joc.7B02957  0.347
2018 Macaulay CM, Gustafson SJ, Fuller JT, Kwon D, Ogawa T, Ferguson MJ, McDonald R, Lumsden MD, Bischof SM, Sydora OL, Ess DH, Stradiotto M, Turculet L. Alkene Isomerization–Hydroboration Catalyzed by First-Row Transition-Metal (Mn, Fe, Co, and Ni) N-Phosphinoamidinate Complexes: Origin of Reactivity and Selectivity Acs Catalysis. 8: 9907-9925. DOI: 10.1021/Acscatal.8B01972  0.494
2018 Macaulay CM, Gustafson SJ, Fuller JT, Kwon D, Ogawa T, Ferguson MJ, McDonald R, Lumsden MD, Bischof SM, Sydora OL, Ess DH, Stradiotto M, Turculet L. Alkene Isomerization–Hydroboration Catalyzed by First-Row Transition-Metal (Mn, Fe, Co, and Ni) N-Phosphinoamidinate Complexes: Origin of Reactivity and Selectivity Acs Catalysis. 8: 9907-9925. DOI: 10.1021/Acscatal.8B01972  0.494
2018 Macaulay CM, Gustafson SJ, Fuller JT, Kwon D, Ogawa T, Ferguson MJ, McDonald R, Lumsden MD, Bischof SM, Sydora OL, Ess DH, Stradiotto M, Turculet L. Alkene Isomerization–Hydroboration Catalyzed by First-Row Transition-Metal (Mn, Fe, Co, and Ni) N-Phosphinoamidinate Complexes: Origin of Reactivity and Selectivity Acs Catalysis. 8: 9907-9925. DOI: 10.1021/Acscatal.8B01972  0.494
2018 Kwon D, Fuller JT, Kilgore UJ, Sydora OL, Bischof SM, Ess DH. Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization Acs Catalysis. 8: 1138-1142. DOI: 10.1021/Acscatal.7B04026  0.496
2018 Kwon D, Fuller JT, Kilgore UJ, Sydora OL, Bischof SM, Ess DH. Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization Acs Catalysis. 8: 1138-1142. DOI: 10.1021/Acscatal.7B04026  0.496
2018 Kwon D, Fuller JT, Kilgore UJ, Sydora OL, Bischof SM, Ess DH. Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization Acs Catalysis. 8: 1138-1142. DOI: 10.1021/Acscatal.7B04026  0.496
2018 Kwon D, Fuller JT, Kilgore UJ, Sydora OL, Bischof SM, Ess DH. Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization Acs Catalysis. 8: 1138-1142. DOI: 10.1021/Acscatal.7B04026  0.496
2018 Coombs J, Perry D, Kwon D, Thomas CM, Ess DH. Why Two Metals Are Better Than One for Heterodinuclear Cobalt–Zirconium-Catalyzed Kumada Coupling Organometallics. 37: 4195-4203. DOI: 10.1021/Acs.Organomet.8B00449  0.447
2018 King CR, Rollins N, Holdaway A, Konnick MM, Periana RA, Ess DH. Electrophilic Impact of High-Oxidation State Main-Group Metal and Ligands on Alkane C–H Activation and Functionalization Reactions Organometallics. 37: 3045-3054. DOI: 10.1021/Acs.Organomet.8B00418  0.837
2018 King CR, Rollins N, Holdaway A, Konnick MM, Periana RA, Ess DH. Electrophilic Impact of High-Oxidation State Main-Group Metal and Ligands on Alkane C–H Activation and Functionalization Reactions Organometallics. 37: 3045-3054. DOI: 10.1021/Acs.Organomet.8B00418  0.837
2018 Gustafson SJ, Konnick MM, Periana RA, Ess DH. Mechanisms and Reactivity of Tl(III) Main-Group-Metal–Alkyl Functionalization in Water Organometallics. 37: 2723-2731. DOI: 10.1021/acs.organomet.8b00371  0.817
2018 Gustafson SJ, Konnick MM, Periana RA, Ess DH. Mechanisms and Reactivity of Tl(III) Main-Group-Metal–Alkyl Functionalization in Water Organometallics. 37: 2723-2731. DOI: 10.1021/acs.organomet.8b00371  0.817
2018 Gustafson SJ, Konnick MM, Periana RA, Ess DH. Mechanisms and Reactivity of Tl(III) Main-Group-Metal–Alkyl Functionalization in Water Organometallics. 37: 2723-2731. DOI: 10.1021/acs.organomet.8b00371  0.817
2018 Gustafson SJ, Konnick MM, Periana RA, Ess DH. Mechanisms and Reactivity of Tl(III) Main-Group-Metal–Alkyl Functionalization in Water Organometallics. 37: 2723-2731. DOI: 10.1021/acs.organomet.8b00371  0.817
2018 Gustafson SJ, Konnick MM, Periana RA, Ess DH. Mechanisms and Reactivity of Tl(III) Main-Group-Metal–Alkyl Functionalization in Water Organometallics. 37: 2723-2731. DOI: 10.1021/acs.organomet.8b00371  0.817
2018 Gustafson SJ, Konnick MM, Periana RA, Ess DH. Mechanisms and Reactivity of Tl(III) Main-Group-Metal–Alkyl Functionalization in Water Organometallics. 37: 2723-2731. DOI: 10.1021/acs.organomet.8b00371  0.817
2018 Gustafson SJ, Konnick MM, Periana RA, Ess DH. Mechanisms and Reactivity of Tl(III) Main-Group-Metal–Alkyl Functionalization in Water Organometallics. 37: 2723-2731. DOI: 10.1021/acs.organomet.8b00371  0.817
2018 Gustafson SJ, Konnick MM, Periana RA, Ess DH. Mechanisms and Reactivity of Tl(III) Main-Group-Metal–Alkyl Functionalization in Water Organometallics. 37: 2723-2731. DOI: 10.1021/acs.organomet.8b00371  0.817
2018 Gustafson SJ, Konnick MM, Periana RA, Ess DH. Mechanisms and Reactivity of Tl(III) Main-Group-Metal–Alkyl Functionalization in Water Organometallics. 37: 2723-2731. DOI: 10.1021/acs.organomet.8b00371  0.817
2018 Gustafson SJ, Konnick MM, Periana RA, Ess DH. Mechanisms and Reactivity of Tl(III) Main-Group-Metal–Alkyl Functionalization in Water Organometallics. 37: 2723-2731. DOI: 10.1021/acs.organomet.8b00371  0.817
2018 Gustafson SJ, Konnick MM, Periana RA, Ess DH. Mechanisms and Reactivity of Tl(III) Main-Group-Metal–Alkyl Functionalization in Water Organometallics. 37: 2723-2731. DOI: 10.1021/Acs.Organomet.8B00371  0.784
2017 Kattamuri PV, Yin J, Siriwongsup S, Kwon DH, Ess DH, Li Q, Li G, Yousufuddin M, Richardson PF, Sutton SC, Kürti L. Practical Singly and Doubly Electrophilic Aminating Agents: A New, More Sustainable Platform for Carbon-Nitrogen Bond-Formation. Journal of the American Chemical Society. PMID 28648054 DOI: 10.1021/Jacs.7B05279  0.367
2017 Gao H, Zhou Z, Kwon DH, Coombs J, Jones S, Behnke NE, Ess DH, Kürti L. Rapid heteroatom transfer to arylmetals utilizing multifunctional reagent scaffolds. Nature Chemistry. 9: 681-688. PMID 28644470 DOI: 10.1038/Nchem.2672  0.4
2017 Kelly CM, Fuller JT, Macaulay CM, McDonald R, Ferguson MJ, Bischof SM, Sydora OL, Ess DH, Stradiotto M, Turculet L. Dehydrogenative B-H/C(sp(3) )-H Benzylic Borylation within the Coordination Sphere of Platinum(II). Angewandte Chemie (International Ed. in English). PMID 28370808 DOI: 10.1002/Anie.201700857  0.557
2017 Kwon D, Proctor M, Mendoza S, Uyeda C, Ess DH. Catalytic Dinuclear Nickel Spin Crossover Mechanism and Selectivity for Alkyne Cyclotrimerization Acs Catalysis. 7: 4796-4804. DOI: 10.1021/Acscatal.7B00978  0.392
2016 Paudyal MP, Adebesin AM, Burt SR, Ess DH, Ma Z, Kürti L, Falck JR. Dirhodium-catalyzed C-H arene amination using hydroxylamines. Science (New York, N.Y.). 353: 1144-7. PMID 27609890 DOI: 10.1126/Science.Aaf8713  0.379
2016 Carlsen RW, Ess DH. Allylic amination reactivity of Ni, Pd, and Pt heterobimetallic and monometallic complexes. Dalton Transactions (Cambridge, England : 2003). PMID 26893287 DOI: 10.1039/C6Dt00256K  0.395
2016 Fuller JT, Butler S, Devarajan D, Jacobs A, Hashiguchi BG, Konnick MM, Goddard WA, Gonzales J, Periana RA, Ess DH. Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions Acs Catalysis. 6: 4312-4322. DOI: 10.1021/Acscatal.6B00226  0.842
2016 Fuller JT, Butler S, Devarajan D, Jacobs A, Hashiguchi BG, Konnick MM, Goddard WA, Gonzales J, Periana RA, Ess DH. Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions Acs Catalysis. 6: 4312-4322. DOI: 10.1021/Acscatal.6B00226  0.842
2016 Fuller JT, Butler S, Devarajan D, Jacobs A, Hashiguchi BG, Konnick MM, Goddard WA, Gonzales J, Periana RA, Ess DH. Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions Acs Catalysis. 6: 4312-4322. DOI: 10.1021/Acscatal.6B00226  0.842
2016 Fuller JT, Butler S, Devarajan D, Jacobs A, Hashiguchi BG, Konnick MM, Goddard WA, Gonzales J, Periana RA, Ess DH. Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions Acs Catalysis. 6: 4312-4322. DOI: 10.1021/Acscatal.6B00226  0.842
2016 Fuller JT, Butler S, Devarajan D, Jacobs A, Hashiguchi BG, Konnick MM, Goddard WA, Gonzales J, Periana RA, Ess DH. Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions Acs Catalysis. 6: 4312-4322. DOI: 10.1021/Acscatal.6B00226  0.842
2016 Fuller JT, Butler S, Devarajan D, Jacobs A, Hashiguchi BG, Konnick MM, Goddard WA, Gonzales J, Periana RA, Ess DH. Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions Acs Catalysis. 6: 4312-4322. DOI: 10.1021/Acscatal.6B00226  0.842
2016 Fuller JT, Butler S, Devarajan D, Jacobs A, Hashiguchi BG, Konnick MM, Goddard WA, Gonzales J, Periana RA, Ess DH. Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions Acs Catalysis. 6: 4312-4322. DOI: 10.1021/Acscatal.6B00226  0.842
2016 Fuller JT, Butler S, Devarajan D, Jacobs A, Hashiguchi BG, Konnick MM, Goddard WA, Gonzales J, Periana RA, Ess DH. Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions Acs Catalysis. 6: 4312-4322. DOI: 10.1021/Acscatal.6B00226  0.842
2016 King CR, Gustafson SJ, Black BR, Butler SK, Konnick MM, Periana RA, Hashiguchi BM, Ess DH. Arene C–H Functionalization by p-Block Metal Tl(III) Occurs at the Borderline of C–H Activation and Electron Transfer Organometallics. 36: 109-113. DOI: 10.1021/Acs.Organomet.6B00475  0.83
2016 King CR, Gustafson SJ, Black BR, Butler SK, Konnick MM, Periana RA, Hashiguchi BM, Ess DH. Arene C–H Functionalization by p-Block Metal Tl(III) Occurs at the Borderline of C–H Activation and Electron Transfer Organometallics. 36: 109-113. DOI: 10.1021/Acs.Organomet.6B00475  0.83
2016 King CR, Gustafson SJ, Black BR, Butler SK, Konnick MM, Periana RA, Hashiguchi BM, Ess DH. Arene C–H Functionalization by p-Block Metal Tl(III) Occurs at the Borderline of C–H Activation and Electron Transfer Organometallics. 36: 109-113. DOI: 10.1021/Acs.Organomet.6B00475  0.83
2016 King CR, Gustafson SJ, Black BR, Butler SK, Konnick MM, Periana RA, Hashiguchi BM, Ess DH. Arene C–H Functionalization by p-Block Metal Tl(III) Occurs at the Borderline of C–H Activation and Electron Transfer Organometallics. 36: 109-113. DOI: 10.1021/Acs.Organomet.6B00475  0.83
2015 Gao H, Xu QL, Keene C, Yousufuddin M, Ess DH, Kürti L. Practical Organocatalytic Synthesis of Functionalized Non-C2 -Symmetrical Atropisomeric Biaryls. Angewandte Chemie (International Ed. in English). PMID 26592491 DOI: 10.1002/Anie.201508419  0.37
2015 Kelly CM, Kwon DH, Ferguson MJ, Bischof SM, Sydora OL, Ess DH, Stradiotto M, Turculet L. Synthesis and Reactivity of a Neutral, Three-Coordinate Platinum(II) Complex Featuring Terminal Amido Ligation. Angewandte Chemie (International Ed. in English). PMID 26448263 DOI: 10.1002/Anie.201506871  0.558
2015 Talbot A, Devarajan D, Gustafson SJ, Fernández I, Bickelhaupt FM, Ess DH. Activation-strain analysis reveals unexpected origin of fast reactivity in heteroaromatic azadiene inverse-electron-demand diels-alder cycloadditions. The Journal of Organic Chemistry. 80: 548-58. PMID 25490250 DOI: 10.1021/Jo5025514  0.35
2015 Zhang Y, Roberts SP, Bergman RG, Ess DH. Mechanism and catalytic impact of Ir-Ta heterobimetallic and Ir-P transition metal/main group interactions on alkene hydrogenation Acs Catalysis. 5: 1840-1849. DOI: 10.1021/Cs501884J  0.551
2015 Fuller JT, Harrison DJ, Leclerc MC, Baker RT, Ess DH, Hughes RP. A New Stepwise Mechanism for Formation of a Metallacyclobutane via a Singlet Diradical Intermediate Organometallics. 34: 5210-5213. DOI: 10.1021/Acs.Organomet.5B00863  0.4
2015 Gustafson SJ, Fuller JT, Devarajan D, Snyder J, Periana RA, Hashiguchi BG, Konnick MM, Ess DH. Contrasting Mechanisms and Reactivity of Tl(III), Hg(II), and Co(III) for Alkane C-H Functionalization Organometallics. 34: 5485-5495. DOI: 10.1021/Acs.Organomet.5B00849  0.846
2015 Brosnahan AM, Talbot A, McKeown BA, Kalman SE, Gunnoe TB, Ess DH, Sabat M. Phosphine and N-heterocyclic carbene ligands on Pt(II) shift selectivity from ethylene hydrophenylation toward benzene vinylation Journal of Organometallic Chemistry. DOI: 10.1016/J.Jorganchem.2015.03.019  0.354
2014 Konnick MM, Hashiguchi BG, Devarajan D, Boaz NC, Gunnoe TB, Groves JT, Gunsalus N, Ess DH, Periana RA. Selective CH functionalization of methane, ethane, and propane by a perfluoroarene iodine(III) complex. Angewandte Chemie (International Ed. in English). 53: 10490-4. PMID 25131994 DOI: 10.1002/Anie.201406185  0.819
2014 Konnick MM, Bischof SM, Yousufuddin M, Hashiguchi BG, Ess DH, Periana RA. A mechanistic change results in 100 times faster CH functionalization for ethane versus methane by a homogeneous Pt catalyst. Journal of the American Chemical Society. 136: 10085-94. PMID 24925375 DOI: 10.1021/Ja504368R  0.802
2014 Burgess SA, Devarajan D, Bolaño T, Ess DH, Gunnoe TB, Sabat M, Myers WH. 1,2-Addition of dihydrogen across rhodium(III)-OMe bonds. Inorganic Chemistry. 53: 5328-40. PMID 24806731 DOI: 10.1021/Ic500636M  0.301
2014 Hashiguchi BG, Konnick MM, Bischof SM, Gustafson SJ, Devarajan D, Gunsalus N, Ess DH, Periana RA. Main-group compounds selectively oxidize mixtures of methane, ethane, and propane to alcohol esters. Science (New York, N.Y.). 343: 1232-7. PMID 24626925 DOI: 10.1126/Science.1249357  0.822
2014 McCarthy SM, Lin YC, Devarajan D, Chang JW, Yennawar HP, Rioux RM, Ess DH, Radosevich AT. Intermolecular N-H oxidative addition of ammonia, alkylamines, and arylamines to a planar σ(3)-phosphorus compound via an entropy-controlled electrophilic mechanism. Journal of the American Chemical Society. 136: 4640-50. PMID 24597970 DOI: 10.1021/Ja412469E  0.342
2014 Burford RJ, Piers WE, Ess DH, Parvez M. Reversible interconversion between a monomeric iridium hydroxo and a dinuclear iridium μ-oxo complex. Journal of the American Chemical Society. 136: 3256-63. PMID 24498945 DOI: 10.1021/Ja412650S  0.388
2014 Gao H, Xu QL, Yousufuddin M, Ess DH, Kürti L. Rapid synthesis of fused N-heterocycles by transition-metal-free electrophilic amination of arene C-H bonds. Angewandte Chemie (International Ed. in English). 53: 2701-5. PMID 24481643 DOI: 10.1002/Anie.201309973  0.363
2014 Konnick MM, Bischof SM, Ess DH, Periana RA, Hashiguchi BG. Base accelerated generation of N2 and NH3 from an osmium nitride Journal of Molecular Catalysis a: Chemical. 382: 1-7. DOI: 10.1016/J.Molcata.2013.10.019  0.77
2013 Kister J, Ess DH, Roush WR. Enantio- and diastereoselective synthesis of syn-β-hydroxy-α-vinyl carboxylic esters via reductive aldol reactions of ethyl allenecarboxylate with 10-TMS-9-Borabicyclo[3.3.2]decane and DFT analysis of the hydroboration pathway. Organic Letters. 15: 5436-9. PMID 24138187 DOI: 10.1021/Ol4025277  0.334
2013 Xu QL, Gao H, Yousufuddin M, Ess DH, Kürti L. Aerobic, transition-metal-free, direct, and regiospecific mono-α-arylation of ketones: synthesis and mechanism by DFT calculations. Journal of the American Chemical Society. 135: 14048-51. PMID 24003902 DOI: 10.1021/Ja4074563  0.422
2013 Ghebreghiorgis T, Kirk BH, Aponick A, Ess DH. Multiple mechanisms in Pd(II)-catalyzed S(N)2' reactions of allylic alcohols. The Journal of Organic Chemistry. 78: 7664-73. PMID 23862564 DOI: 10.1021/Jo4012283  0.378
2013 Devarajan D, Doubleday CE, Ess DH. Theory of divalent main group H2 activation: electronics and quasiclassical trajectories. Inorganic Chemistry. 52: 8820-33. PMID 23837687 DOI: 10.1021/Ic4010399  0.385
2013 Hintermair U, Sheehan SW, Parent AR, Ess DH, Richens DT, Vaccaro PH, Brudvig GW, Crabtree RH. Precursor transformation during molecular oxidation catalysis with organometallic iridium complexes. Journal of the American Chemical Society. 135: 10837-51. PMID 23822646 DOI: 10.1021/Ja4048762  0.418
2013 Reichl KD, Ess DH, Radosevich AT. Catalyzing pyramidal inversion: configurational lability of P-stereogenic phosphines via single electron oxidation. Journal of the American Chemical Society. 135: 9354-7. PMID 23745778 DOI: 10.1021/Ja404943X  0.406
2013 Li GQ, Gao H, Keene C, Devonas M, Ess DH, Kürti L. Organocatalytic aryl-aryl bond formation: an atroposelective [3,3]-rearrangement approach to BINAM derivatives. Journal of the American Chemical Society. 135: 7414-7. PMID 23659490 DOI: 10.1021/Ja401709K  0.375
2013 Gao H, Ess DH, Yousufuddin M, Kürti L. Transition-metal-free direct arylation: synthesis of halogenated 2-amino-2'-hydroxy-1,1'-biaryls and mechanism by DFT calculations. Journal of the American Chemical Society. 135: 7086-9. PMID 23470200 DOI: 10.1021/Ja400897U  0.373
2013 Kalman SE, Petit A, Gunnoe TB, Ess DH, Cundari TR, Sabat M. Facile and regioselective C-H bond activation of aromatic substrates by an fe(II) complex involving a spin-forbidden pathway Organometallics. 32: 1797-1806. DOI: 10.1021/Om301219T  0.348
2013 Pardue DB, Gustafson SJ, Periana RA, Ess DH, Cundari TR. Computational study of carbon-hydrogen bond deprotonation by alkali metal superbases Computational and Theoretical Chemistry. 1019: 85-93. DOI: 10.1016/J.Comptc.2013.06.041  0.542
2012 Cook TC, Andrus MB, Ess DH. Quantum mechanical transition-state analysis reveals the precise origin of stereoselectivity in chiral quaternary cinchonidinium phase-transfer catalyzed enolate allylation. Organic Letters. 14: 5836-9. PMID 23163755 DOI: 10.1021/Ol3026582  0.316
2012 Zhu C, Li G, Ess DH, Falck JR, Kürti L. Elusive metal-free primary amination of arylboronic acids: synthetic studies and mechanism by density functional theory. Journal of the American Chemical Society. 134: 18253-6. PMID 23082853 DOI: 10.1021/Ja309637R  0.44
2012 Ghebreghiorgis T, Biannic B, Kirk BH, Ess DH, Aponick A. The importance of hydrogen bonding to stereoselectivity and catalyst turnover in gold-catalyzed cyclization of monoallylic diols. Journal of the American Chemical Society. 134: 16307-18. PMID 22946987 DOI: 10.1021/Ja306333A  0.393
2012 Petit A, Flygare J, Miller AT, Winkel G, Ess DH. Transition-state metal aryl bond stability determines regioselectivity in palladium acetate mediated C-H bond activation of heteroarenes. Organic Letters. 14: 3680-3. PMID 22780880 DOI: 10.1021/Ol301521N  0.377
2012 Weinberg DR, Gagliardi CJ, Hull JF, Murphy CF, Kent CA, Westlake BC, Paul A, Ess DH, McCafferty DG, Meyer TJ. Proton-coupled electron transfer. Chemical Reviews. 112: 4016-93. PMID 22702235 DOI: 10.1021/cr200177j  0.769
2012 Devarajan D, Gunnoe TB, Ess DH. Theory of late-transition-metal alkyl and heteroatom bonding: analysis of Pt, Ru, Ir, and Rh complexes. Inorganic Chemistry. 51: 6710-8. PMID 22663146 DOI: 10.1021/Ic300350K  0.324
2012 Devarajan D, Ess DH. Metal-mediated dihydrogen activation. What determines the transition-state geometry? Inorganic Chemistry. 51: 6367-75. PMID 22591009 DOI: 10.1021/Ic3006426  0.408
2012 Ess DH, Cook TC. Unrestricted prescriptions for open-shell singlet diradicals: using economical ab initio and density functional theory to calculate singlet-triplet gaps and bond dissociation curves. The Journal of Physical Chemistry. A. 116: 4922-9. PMID 22578025 DOI: 10.1021/Jp300633J  0.347
2012 Vabre B, Lambert ML, Petit A, Ess DH, Zargarian D. Nickelation of PCP- and POCOP-type pincer ligands: Kinetics and mechanism Organometallics. 31: 6041-6053. DOI: 10.1021/Om3003784  0.363
2012 Ess DH. Transition-structure catalog of organic reactions Journal of Chemical Education. 89: 817-818. DOI: 10.1021/Ed2005856  0.321
2011 Jensen DS, Gupta V, Olsen RE, Miller AT, Davis RC, Ess DH, Zhu Z, Vail MA, Dadson AE, Linford MR. Functionalization/passivation of porous graphitic carbon with di-tert-amylperoxide. Journal of Chromatography. A. 1218: 8362-9. PMID 22005295 DOI: 10.1016/J.Chroma.2011.09.041  0.319
2011 Ellis CS, Ess DH. Computational study on the mechanism and selectivity of C-H bond activation and dehydrogenative functionalization in the synthesis of rhazinilam. The Journal of Organic Chemistry. 76: 7180-5. PMID 21812492 DOI: 10.1021/Jo201234F  0.388
2011 Liu S, Ess DH, Schauer CK. Density functional reactivity theory characterizes charge separation propensity in proton-coupled electron transfer reactions. The Journal of Physical Chemistry. A. 115: 4738-42. PMID 21506583 DOI: 10.1021/Jp112319D  0.399
2011 Paul A, Hull JF, Norris MR, Chen Z, Ess DH, Concepcion JJ, Meyer TJ. Multiple pathways for benzyl alcohol oxidation by Ru(V)═O3+ and Ru(IV)═O2+. Inorganic Chemistry. 50: 1167-9. PMID 21250677 DOI: 10.1021/Ic1024923  0.796
2011 Johnson AG, Loertscher BM, Moeck AR, Matthews SS, Ess DH, Castle SL. Experimental and theoretical investigation of the scope of enantioselective ketone allylations employing Nakamura's allylzinc-bisoxazoline reagent. Bioorganic & Medicinal Chemistry Letters. 21: 2706-10. PMID 21185181 DOI: 10.1016/J.Bmcl.2010.11.121  0.349
2011 Bhalla G, Bischof SM, Ganesh SK, Liu XY, Jones CJ, Borzenko A, Tenn WJ, Ess DH, Hashiguchi BG, Lokare KS, Leung CH, Oxgaard J, Goddard WA, Periana RA. Mechanism of efficient anti-markovnikov olefin hydroarylation catalyzed by homogeneous Ir(iii) complexes Green Chemistry. 13: 69-81. DOI: 10.1039/C0Gc00330A  0.785
2011 Kirk BH, Ess DH. Quantum mechanical inspection of the Diels-Alder approach to biaryls mechanism Tetrahedron Letters. 52: 1245-1249. DOI: 10.1016/J.Tetlet.2011.01.026  0.332
2011 Stewart PS, Rodriguez L, Ess DH. Electron correlation and the stability of substituted alkenes Journal of Physical Organic Chemistry. 24: 1222-1228. DOI: 10.1002/Poc.1850  0.328
2010 Ess DH, Schauer CK, Meyer TJ. Theory of hydride-proton transfer (HPT) carbonyl reduction by [Os(III)(tpy)(Cl)(NH═CHCH(3))(NSAr)]. Journal of the American Chemical Society. 132: 16318-20. PMID 20979416 DOI: 10.1021/Ja106403E  0.531
2010 Bischof SM, Ess DH, Meier SK, Oxgaard J, Nielsen RJ, Bhalla G, Goddard WA, Periana RA. Benzene C-H bond activation in carboxylic acids catalyzed by O-donor iridium(III) complexes: An experimental and density functional study Organometallics. 29: 742-756. DOI: 10.1021/Om900036J  0.785
2010 Ess DH, Gunnoe TB, Cundari TR, Goddard WA, Periana RA. Ligand lone-pair influence on hydrocarbon C-H activation: A computational perspective Organometallics. 29: 6801-6815. DOI: 10.1021/Om100974Q  0.606
2010 Ess DH, Goddard WA, Periana RA. Electrophilic, ambiphilic, and nucleophilic C-H bond activation: Understanding the electronic continuum of C-H bond activation through transition-state and reaction pathway interaction energy decompositions Organometallics. 29: 6459-6472. DOI: 10.1021/Om100879Y  0.65
2009 Ess DH, Kister J, Chen M, Roush WR. Origin of thermodynamic versus kinetic control of allene hydroboration with 9-borabicyclo[3.3.1]nonane and 10(R)-trimethylsilyl-9-borabicyclo[3.3.2]decane. Organic Letters. 11: 5538-41. PMID 19899749 DOI: 10.1021/Ol902364D  0.321
2009 Ess DH, Kister J, Chen M, Roush WR. Quantum-mechanical study of 10-R-9-borabicyclo[3.3.2]decane alkene hydroboration. The Journal of Organic Chemistry. 74: 8626-37. PMID 19824624 DOI: 10.1021/Jo901737D  0.323
2009 Ess DH, Nielsen RJ, Goddard WA, Periana RA. Transition-state charge transfer reveals electrophilic, ambiphilic, and nucleophilic carbon-hydrogen bond activation. Journal of the American Chemical Society. 131: 11686-8. PMID 19653684 DOI: 10.1021/Ja902748C  0.763
2009 Young KJ, Oxgaard J, Ess DH, Meier SK, Stewart T, Goddard WA, Periana RA. Experimental realization of catalytic CH4 hydroxylation predicted for an iridium NNC pincer complex, demonstrating thermal, protic, and oxidant stability. Chemical Communications (Cambridge, England). 3270-2. PMID 19587936 DOI: 10.1039/B823303A  0.76
2009 Schoenebeck F, Ess DH, Jones GO, Houk KN. Reactivity and regioselectivity in 1,3-dipolar cycloadditions of azides to strained alkynes and alkenes: a computational study. Journal of the American Chemical Society. 131: 8121-33. PMID 19459632 DOI: 10.1021/Ja9003624  0.681
2009 Tenn WJ, Conley BL, Hövelmann CH, Ahlquist M, Nielsen RJ, Ess DH, Oxgaard J, Bischof SM, Goddard WA, Periana RA. Oxy-functionalization of nucleophilic rhenium(I) metal carbon bonds catalyzed by selenium(IV). Journal of the American Chemical Society. 131: 2466-8. PMID 19161305 DOI: 10.1021/Ja806814C  0.809
2009 Ess DH. Distortion, interaction, and conceptual DFT perspectives of MO4-alkene (M = Os, Re, Tc, Mn) cycloadditions. The Journal of Organic Chemistry. 74: 1498-508. PMID 19140726 DOI: 10.1021/Jo802189W  0.356
2009 Meier SK, Young KJH, Ess DH, Tenn WJ, Oxgaard J, Goddard WA, Periana RA. Heterolytic benzene C-H activation by a cyclometalated iridium(III) dihydroxo pyridyl complex: synthesis, hydrogen-deuterium exchange, and density functional study Organometallics. 28: 5293-5304. DOI: 10.1021/Om900039S  0.796
2009 Young KJH, Yousufuddin M, Ess DH, Periana RA. Cyclometalation of 6-Phenyl-2,2′-Bipyridine and Iridium: Synthesis, Characterization, and Reactivity Studies Organometallics. 28: 3395-3406. DOI: 10.1021/Om900014H  0.59
2008 Celebi-Olçüm N, Ess DH, Aviyente V, Houk KN. Effect of Lewis acid catalysts on Diels-Alder and hetero-Diels-Alder cycloadditions sharing a common transition state. The Journal of Organic Chemistry. 73: 7472-80. PMID 18781801 DOI: 10.1021/Jo801076T  0.435
2008 Conley BL, Ganesh SK, Gonzales JM, Ess DH, Nielsen RJ, Ziatdinov VR, Oxgaard J, Goddard WA, Periana RA. Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state. Angewandte Chemie (International Ed. in English). 47: 7849-52. PMID 18773396 DOI: 10.1002/Anie.200802575  0.782
2008 Ess DH, Wheeler SE, Iafe RG, Xu L, Celebi-Olçüm N, Houk KN. Bifurcations on potential energy surfaces of organic reactions. Angewandte Chemie (International Ed. in English). 47: 7592-601. PMID 18767086 DOI: 10.1002/Anie.200800918  0.691
2008 Ess DH, Hayden AE, Klärner FG, Houk KN. Transition states for the dimerization of 1,3-cyclohexadiene: a DFT, CASPT2, and CBS-QB3 quantum mechanical investigation. The Journal of Organic Chemistry. 73: 7586-92. PMID 18763823 DOI: 10.1021/Jo8011804  0.45
2008 Ess DH, Houk KN. Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models. Journal of the American Chemical Society. 130: 10187-98. PMID 18613669 DOI: 10.1021/Ja800009Z  0.459
2008 Ess DH, Jones GO, Houk KN. Transition states of strain-promoted metal-free click chemistry: 1,3-dipolar cycloadditions of phenyl azide and cyclooctynes. Organic Letters. 10: 1633-6. PMID 18363405 DOI: 10.1021/Ol8003657  0.672
2008 Wheeler SE, Ess DH, Houk KN. Thinking out of the black box: accurate barrier heights of 1,3-dipolar cycloadditions of ozone with acetylene and ethylene. The Journal of Physical Chemistry. A. 112: 1798-807. PMID 18247512 DOI: 10.1021/Jp710104D  0.634
2008 Ess DH, Bischof SM, Oxgaard J, Periana RA, Goddard WA. Transition state energy decomposition study of Acetate-Assisted and internal electrophilic substitution C-H Bond activation by (acac-O,O) 2Ir(X) complexes (X = CH 3COO, OH) Organometallics. 27: 6440-6445. DOI: 10.1021/Om8006568  0.675
2008 Ess D, Wheeler S, Iafe R, Xu L, Çelebi-Ölçüm N, Houk K. Bifurkationen auf den Potentialenergiehyperflächen organischer Reaktionen Angewandte Chemie. 120: 7704-7713. DOI: 10.1002/Ange.200800918  0.638
2007 Ess DH, Houk KN. Distortion/interaction energy control of 1,3-dipolar cycloaddition reactivity. Journal of the American Chemical Society. 129: 10646-7. PMID 17685614 DOI: 10.1021/Ja0734086  0.462
2007 Moss RA, Tian J, Sauers RR, Ess DH, Houk KN, Krogh-Jespersen K. The synthesis of dichlorodiazirine and the generation of dichlorocarbene: spectroscopy and structure of dichlorocarbene ylides. Journal of the American Chemical Society. 129: 5167-74. PMID 17391033 DOI: 10.1021/Ja068727W  0.443
2007 Celebi-Olçüm N, Ess DH, Aviyente V, Houk KN. Lewis acid catalysis alters the shapes and products of bis-pericyclic Diels-Alder transition states. Journal of the American Chemical Society. 129: 4528-9. PMID 17385868 DOI: 10.1021/Ja070686W  0.44
2007 Wu HP, Ess DH, Lanza S, Weakley TJR, Houk KN, Baldridge KK, Haley MM. Rearrangement of iridabenzvalenes to iridabenzenes and/or η 5-cyclopentadienyliridium(I) complexes: Experimental and computational analysis of the influence of silyl ring substituents and phosphine ligands Organometallics. 26: 3957-3968. DOI: 10.1021/Om700336D  0.427
2006 Ess DH, Jones GO, Houk KN. Conceptual, qualitative, and quantitative theories of 1,3-dipolar and Diels-Alder cycloadditions used in synthesis Advanced Synthesis and Catalysis. 348: 2337-2361. DOI: 10.1002/Adsc.200600431  0.671
2005 Ess DH, Houk KN. Activation energies of pericyclic reactions: performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydrocarbon pericyclic reactions. The Journal of Physical Chemistry. A. 109: 9542-53. PMID 16866406 DOI: 10.1021/Jp052504V  0.461
2005 Jones GO, Ess DH, Houk KN. Activation energies and reaction energetics for 1,3-dipolar cycloadditions of hydrazoic acid with C-C and C-N multiple bonds from high-accuracy and density functional quantum mechanical calculations Helvetica Chimica Acta. 88: 1702-1710. DOI: 10.1002/Hlca.200590134  0.693
2004 Jung ME, Min SJ, Houk KN, Ess D. Synthesis and relative stability of 3,5-diacyl-4,5-dihydro-1H-pyrazoles prepared by dipolar cycloaddition of enones and alpha-diazoketones. The Journal of Organic Chemistry. 69: 9085-9. PMID 15609941 DOI: 10.1021/Jo048741W  0.428
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