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Mark Alan Iron, Ph.D. - Publications

Affiliations: 
Chemical Research Support Weizmann Institute of Science, Rehovot, Israel 
Area:
Computational Chemistry
Website:
http://compchem.weizmann.ac.il/ccu/
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53 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
2019 Das UK, Kumar A, Ben-David Y, Iron M, Milstein D. Manganese Catalyzed Hydrogenation of Carbamates and Urea Derivatives. Journal of the American Chemical Society. PMID 31365248 DOI: 10.1021/Jacs.9B05591  0.389
2019 Iron MA, Gropp J. Cost-effective density functional theory (DFT) calculations of equilibrium isotopic fractionation in large organic molecules. Physical Chemistry Chemical Physics : Pccp. PMID 31342034 DOI: 10.1039/C9Cp02975C  0.313
2016 Iron MA, Szpilman AM. Mechanism of the Copper/TEMPO Catalyzed Aerobic Oxidation of Alcohols. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27862437 DOI: 10.1002/Chem.201604402  0.357
2015 Zenkina OV, Gidron O, Shimon LJ, Iron MA, van der Boom ME. Mechanistic Aspects of Aryl-Halide Oxidative Addition, Coordination Chemistry, and Ring-Walking by Palladium. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26382568 DOI: 10.1002/Chem.201501580  0.462
2015 Toledo H, Amar M, Bar S, Iron MA, Fridman N, Tumanskii B, Shimon LJ, Botoshansky M, Szpilman AM. Synthesis and stability of cyclic α-hydrogen nitroxides. Organic & Biomolecular Chemistry. 13: 10726-33. PMID 26356203 DOI: 10.1039/C5Ob01443C  0.301
2014 Milko P, Iron MA. On the Innocence of Bipyridine Ligands: How Well Do DFT Functionals Fare for These Challenging Spin Systems? Journal of Chemical Theory and Computation. 10: 220-35. PMID 26579905 DOI: 10.1021/Ct400913Z  0.416
2014 Zell T, Milko P, Fillman KL, Diskin-Posner Y, Bendikov T, Iron MA, Leitus G, Ben-David Y, Neidig ML, Milstein D. Iron dicarbonyl complexes featuring bipyridine-based PNN pincer ligands with short interpyridine C-C bond lengths: innocent or non-innocent ligand? Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 4403-13. PMID 24591249 DOI: 10.1002/Chem.201304631  0.414
2013 Vogt M, Nerush A, Iron MA, Leitus G, Diskin-Posner Y, Shimon LJ, Ben-David Y, Milstein D. Activation of nitriles by metal ligand cooperation. Reversible formation of ketimido- and enamido-rhenium PNP pincer complexes and relevance to catalytic design. Journal of the American Chemical Society. 135: 17004-18. PMID 24187982 DOI: 10.1021/Ja4071859  0.424
2013 Fogler E, Iron MA, Zhang J, Ben-David Y, Diskin-Posner Y, Leitus G, Shimon LJ, Milstein D. Ru(0) and Ru(II) nitrosyl pincer complexes: structure, reactivity, and catalytic activity. Inorganic Chemistry. 52: 11469-79. PMID 24047217 DOI: 10.1021/Ic401780P  0.408
2013 Zell T, Langer R, Iron MA, Konstantinovski L, Shimon LJW, Diskin-Posner Y, Leitus G, Balaraman E, Ben-David Y, Milstein D. Synthesis, structures, and dearomatization by deprotonation of iron complexes featuring bipyridine-based PNN pincer ligands Inorganic Chemistry. 52: 9636-9649. PMID 23902514 DOI: 10.1021/Ic401432M  0.384
2013 Ben-David H, Iron MA, Neumann R. Platinum complexes of cationic ligands for the aerobic oxidation of "inert" perfluoro-substituted alcohols. Chemical Communications (Cambridge, England). 49: 1720-2. PMID 23340598 DOI: 10.1039/C2Cc37759D  0.338
2013 Orbach M, Zenkina OV, Diskin-Posner Y, Iron MA, Van Der Boom ME. A phosphine-accelerated ArF-chloride bond activation process by palladium Organometallics. 32: 3074-3082. DOI: 10.1021/Om400295P  0.343
2013 Vogt M, Rivada-Wheelaghan O, Iron MA, Leitus G, Diskin-Posner Y, Shimon LJW, Ben-David Y, Milstein D. Anionic nickel(II) complexes with doubly deprotonated PNP pincer-type ligands and their reactivity toward CO2 Organometallics. 32: 300-308. DOI: 10.1021/Om3010838  0.404
2012 Vogt M, Gargir M, Iron MA, Diskin-Posner Y, Ben-David Y, Milstein D. A new mode of activation of CO2 by metal-ligand cooperation with reversible C-C and M-O bond formation at ambient temperature Chemistry - a European Journal. 18: 9194-9197. PMID 22736579 DOI: 10.1002/Chem.201201730  0.408
2012 Langer R, Iron MA, Konstantinovski L, Diskin-Posner Y, Leitus G, Ben-David Y, Milstein D. Iron borohydride pincer complexes for the efficient hydrogenation of ketones under mild, base-free conditions: synthesis and mechanistic insight. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 7196-209. PMID 22532294 DOI: 10.1002/Chem.201200159  0.363
2012 Orbach M, Choudhury J, Lahav M, Zenkina OV, Diskin-Posner Y, Leitus G, Iron MA, Van Der Boom ME. Palladium-catalyzed cross-coupling reactions with fluorinated substrates: Mechanistic insights into the undesired hydrodehalogenation of aryl halides Organometallics. 31: 1271-1274. DOI: 10.1021/Om200898T  0.373
2011 Tulchinsky Y, Iron MA, Botoshansky M, Gandelman M. Nitrenium ions as ligands for transition metals. Nature Chemistry. 3: 525-31. PMID 21697872 DOI: 10.1038/Nchem.1068  0.408
2011 Gunderson VL, Krieg E, Vagnini MT, Iron MA, Rybtchinski B, Wasielewski MR. Photoinduced singlet charge transfer in a ruthenium(II) perylene-3,4:9,10-bis(dicarboximide) complex. The Journal of Physical Chemistry. B. 115: 7533-40. PMID 21598951 DOI: 10.1021/Jp2016374  0.378
2011 Iron MA, Cohen R, Rybtchinski B. On the unexpected stability of the dianion of perylene diimide in water--a computational study. The Journal of Physical Chemistry. A. 115: 2047-56. PMID 21338109 DOI: 10.1021/Jp1107284  0.302
2011 Motiei L, Sassi M, Kaminker R, Evmenenko G, Dutta P, Iron MA, van der Boom ME. Synergism in multicomponent self-propagating molecular assemblies. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 1319-25. PMID 21128588 DOI: 10.1021/La103936T  0.307
2011 Schwartsburd L, Iron MA, Konstantinovski L, Ben-Ari E, Milstein D. A dearomatized anionic PNP pincer rhodium complex: C-H and H-H bond activation by metal-ligand cooperation and inhibition by dinitrogen Organometallics. 30: 2721-2729. DOI: 10.1021/Om200104B  0.475
2010 Gunanathan C, Gnanaprakasam B, Iron MA, Shimon LJW, Milstein D. "Long-range" metel-ligand cooperation in h2 activation and ammonia-promoted hydride transfer with a ruthenium-acridine pincer complex Journal of the American Chemical Society. 132: 14763-14765. PMID 20925343 DOI: 10.1021/Ja107770Y  0.448
2010 Kaminker R, Motiei L, Gulino A, Fragalà I, Shimon LJ, Evmenenko G, Dutta P, Iron MA, van der Boom ME. Stepwise assembly of coordination-based metal-organic networks. Journal of the American Chemical Society. 132: 14554-61. PMID 20863123 DOI: 10.1021/Ja105518N  0.325
2010 Khaskin E, Iron MA, Shimon LJ, Zhang J, Milstein D. N-H activation of amines and ammonia by Ru via metal-ligand cooperation. Journal of the American Chemical Society. 132: 8542-3. PMID 20524608 DOI: 10.1021/Ja103130U  0.431
2010 Gupta T, Tartakovsky E, Iron MA, van der Boom ME. A monolayer-based setup for optical amplification. Acs Applied Materials & Interfaces. 2: 7-10. PMID 20356212 DOI: 10.1021/Am900647H  0.372
2010 Feller M, Ben-Ari E, Iron MA, Diskin-Posner Y, Leitus G, Shimon LJ, Konstantinovski L, Milstein D. Cationic, neutral, and anionic PNP Pd(II) and Pt(II) complexes: dearomatization by deprotonation and double-deprotonation of pincer systems. Inorganic Chemistry. 49: 1615-25. PMID 20067235 DOI: 10.1021/Ic902012Z  0.455
2010 Schwartsburd L, Iron MA, Konstantinovski L, Diskin-Posner Y, Leitus G, Shimon LJW, Milstein D. Synthesis and reactivity of an iridium(I) acetonyl PNP complex. Experimental and computational study of metal-ligand cooperation in H-H and C-H bond activation via reversible ligand dearomatization Organometallics. 29: 3817-3827. DOI: 10.1021/Om1004435  0.425
2010 Poverenov E, Iron MA, Gandelman M, Ben-David Y, Milsteins D. Anionic d8 alkyl hydrides - Selective formation and reactivity of anionic cisPtII methyl hydride European Journal of Inorganic Chemistry. 1991-1999. DOI: 10.1002/Ejic.201000052  0.417
2009 Zhao M, Iron MA, Staszewski P, Schultz NE, Valero R, Truhlar DG. Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles. Journal of Chemical Theory and Computation. 5: 594-604. PMID 26610225 DOI: 10.1021/Ct8004535  0.698
2009 Iron MA, Ben-Ari E, Cohen R, Milstein D. Metal-ligand cooperation in the trans addition of dihydrogen to a pincer Ir(I) complex: a DFT study. Dalton Transactions (Cambridge, England : 2003). 9433-9. PMID 19859598 DOI: 10.1039/B909852F  0.466
2009 Kohl SW, Weiner L, Schwartsburd L, Konstantinovski L, Shimon LJ, Ben-David Y, Iron MA, Milstein D. Consecutive thermal H2 and light-induced O2 evolution from water promoted by a metal complex. Science (New York, N.Y.). 324: 74-7. PMID 19342584 DOI: 10.1126/Science.1168600  0.411
2009 Zenkina OV, Konstantinovski LE, Shimon LJ, Diskin-Posner Y, Iron MA, van der Boom ME. Long-range through-bond heteronuclear communication in platinum complexes. Inorganic Chemistry. 48: 4021-30. PMID 19338319 DOI: 10.1021/Ic801940H  0.305
2009 Iron MA, Ben-Ari E, Cohen R, Milstein D. Metal-ligand cooperation in the trans addition of dihydrogen to a pincer Ir(i) complex: A DFT study Dalton Transactions. 9433-9439. DOI: 10.1039/b909852f  0.321
2009 Zhao M, Iron MA, Staszewski P, Schultz NE, Valero R, Truhlar DG. Valence-bond order (VBO): A new approach to modeling reactive potential energy surfaces for complex systems, materials, and nanoparticles Journal of Chemical Theory and Computation. 5: 594-604. DOI: 10.1021/ct8004535  0.675
2009 Altman M, Zenkina OV, Ichiki T, Iron MA, Evmenenko G, Dutta P, Van Der Boom ME. Positive constructs: Charges localized on surface-confined organometallic oligomers Chemistry of Materials. 21: 4676-4684. DOI: 10.1021/Cm901789E  0.321
2008 Iron MA, Heyden A, Staszewska G, Truhlar DG. Tight-Binding Configuration Interaction (TBCI): A Noniterative Approach to Incorporating Electrostatics into Tight Binding. Journal of Chemical Theory and Computation. 4: 804-18. PMID 26621094 DOI: 10.1021/Ct700343T  0.395
2008 Sorkin A, Iron MA, Truhlar DG. Density Functional Theory in Transition-Metal Chemistry:  Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking. Journal of Chemical Theory and Computation. 4: 307-15. PMID 26620662 DOI: 10.1021/Ct700250A  0.448
2008 Feller M, Iron MA, Shimon LJ, Diskin-Posner Y, Leitus G, Milstein D. Competitive C-I versus C-CN reductive elimination from a Rh(III) complex. Selectivity is controlled by the solvent. Journal of the American Chemical Society. 130: 14374-5. PMID 18847193 DOI: 10.1021/Ja8046798  0.44
2008 Sorkin A, Iron MA, Truhlar DG. Density functional theory in transition-metal chemistry: Relative energies of low-lying states of iron compounds and the effect of spatial symmetry breaking Journal of Chemical Theory and Computation. 4: 307-315. DOI: 10.1021/ct700250a  0.344
2007 Lo HC, Iron MA, Martin JM, Keinan E. Proton walk in the aqueous platinum complex [TpPtMeCO] via a sticky sigma-methane ligand. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 2812-23. PMID 17236226 DOI: 10.1002/Chem.200600709  0.577
2006 Quintal MM, Karton A, Iron MA, Boese AD, Martin JM. Benchmark study of DFT functionals for late-transition-metal reactions. The Journal of Physical Chemistry. A. 110: 709-16. PMID 16405344 DOI: 10.1021/Jp054449W  0.712
2005 Karton A, Iron MA, van der Boom ME, Martin JM. NLO properties of metallabenzene-based chromophores: a time-dependent density functional study. The Journal of Physical Chemistry. A. 109: 5454-62. PMID 16839073 DOI: 10.1021/Jp0443456  0.672
2005 Strawser D, Karton A, Zenkina OV, Iron MA, Shimon LJ, Martin JM, van der Boom ME. Platinum stilbazoles: ring-walking coupled with aryl-halide bond activation. Journal of the American Chemical Society. 127: 9322-3. PMID 15984831 DOI: 10.1021/Ja050613H  0.701
2005 Kossoy E, Iron MA, Rybtchinski B, Ben-David Y, Shimon LJ, Konstantinovski L, Martin JM, Milstein D. Pi-accepting-pincer rhodium complexes: an unusual coordination mode of PCP-type systems. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 2319-26. PMID 15643661 DOI: 10.1002/Chem.200401116  0.578
2004 Iron MA, Lucassen AC, Cohen H, van der Boom ME, Martin JM. A computational foray into the formation and reactivity of metallabenzenes. Journal of the American Chemical Society. 126: 11699-710. PMID 15366918 DOI: 10.1021/Ja047125E  0.604
2004 Oren M, Iron MA, Burcat A, Martin JML. Thermodynamic properties of C1 and C2 bromo compounds and radicals. A relativistic ab initio study Journal of Physical Chemistry A. 108: 7752-7761. DOI: 10.1021/Jp0475786  0.347
2004 Van Der Boom ME, Iron MA, Atasoylu O, Shimon LJW, Rozenberg H, Ben-David Y, Konstantinovski L, Martin JML, Milstein D. sp3 C-H and sp2 C-H agostic ruthenium complexes: A combined experimental and theoretical study Inorganica Chimica Acta. 357: 1854-1864. DOI: 10.1016/J.Ica.2003.11.014  0.447
2003 Iron MA, Sundermann A, Martin JM. Catalytic reduction of acetone by [(bpy)Rh]+: a theoretical mechanistic investigation and insight into cooperativity effects in this system. Journal of the American Chemical Society. 125: 11430-41. PMID 16220966 DOI: 10.1021/Ja028489E  0.616
2003 Iron MA, Martin JM, van der Boom ME. Metallabenzene versus Cp complex formation: a DFT investigation. Journal of the American Chemical Society. 125: 13020-1. PMID 14570463 DOI: 10.1021/Ja037983V  0.585
2003 Iron MA, Martin JM, van der Boom ME. Cycloaddition reactions of metalloaromatic complexes of iridium and rhodium: a mechanistic DFT investigation. Journal of the American Chemical Society. 125: 11702-9. PMID 13129375 DOI: 10.1021/Ja036723A  0.594
2003 Iron MA, Martin JM, van der Boom ME. Mechanistic aspects of acetone addition to metalloaromatic complexes of iridium: a DFT investigation. Chemical Communications (Cambridge, England). 132-3. PMID 12611001 DOI: 10.1039/B210622A  0.585
2003 Sullivan MB, Iron MA, Redfern PC, Martin JML, Curtiss LA, Radom L. Heats of formation of alkali metal and alkaline earth metal oxides and hydroxides: Surprisingly demanding targets for high-level ab initio procedures Journal of Physical Chemistry A. 107: 5617-5630. DOI: 10.1021/Jp034851F  0.326
2002 Iron MA, Lo HC, Martin JML, Keinan E. TpPtMe(H)2: Why is there H/D scrambling of the methyl group but not methane loss? Journal of the American Chemical Society. 124: 7041-7054. PMID 12059228 DOI: 10.1021/Ja025667V  0.395
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