Privileged Role of Thiolate as the Axial Ligand in Hydrogen Atom Transfer Reactions by Oxoiron(IV) Complexes in Shaping the Potential Energy Surface and Inducing Significant H-Atom Tunneling

Johannes E. M. N. Klein; Debasish Mandal; Wei-Min Ching; Dibyendu Mallick; Lawrence Que; Sason Shaik

doi:10.1021/jacs.7b11300

Privileged Role of Thiolate as the Axial Ligand in Hydrogen Atom Transfer Reactions by Oxoiron(IV) Complexes in Shaping the Potential Energy Surface and Inducing Significant H-Atom Tunneling

Journal of the American Chemical Society ◽

10.1021/jacs.7b11300 ◽

2017 ◽

Vol 139 (51) ◽

pp. 18705-18713 ◽

Cited By ~ 13

Author(s):

Johannes E. M. N. Klein ◽

Debasish Mandal ◽

Wei-Min Ching ◽

Dibyendu Mallick ◽

Lawrence Que ◽

...

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Axial Ligand ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Atom Transfer Reactions

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Potential energy surfaces and quasiclassical trajectory study of the O + H2+→ OH++ H, OH + H+proton and hydrogen atom transfer reactions and isotopic variants (D2+, HD+)

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02631d ◽

2014 ◽

Vol 16 (43) ◽

pp. 23594-23603 ◽

Cited By ~ 22

Author(s):

Miguel Paniagua ◽

Rodrigo Martínez ◽

Pablo Gamallo ◽

Miguel González

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Atom Transfer Reactions ◽

Energy Surfaces

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Generation of full-dimensional potential energy surface of intramolecular hydrogen atom transfer in malonaldehyde and tunneling dynamics

The Journal of Chemical Physics ◽

10.1063/1.1418436 ◽

2001 ◽

Vol 115 (23) ◽

pp. 10647-10655 ◽

Cited By ~ 83

Author(s):

Kiyoshi Yagi ◽

Tetsuya Taketsugu ◽

Kimihiko Hirao

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Hydrogen Atom Transfer ◽

Atom Transfer ◽

Tunneling Dynamics ◽

Intramolecular Hydrogen

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Role of Double Hydrogen Atom Transfer Reactions in Atmospheric Chemistry

Accounts of Chemical Research ◽

10.1021/acs.accounts.6b00040 ◽

2016 ◽

Vol 49 (5) ◽

pp. 877-883 ◽

Cited By ~ 45

Author(s):

Manoj Kumar ◽

Amitabha Sinha ◽

Joseph S. Francisco

Keyword(s):

Hydrogen Atom ◽

Atmospheric Chemistry ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Atom Transfer Reactions ◽

Double Hydrogen

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Reaction Pathways of Alkoxyl Radicals. The Role of Solvent Effects on C–C Bond Fragmentation and Hydrogen Atom Transfer Reactions

Synlett ◽

10.1055/s-0033-1341280 ◽

2014 ◽

Vol 25 (13) ◽

pp. 1803-1816 ◽

Cited By ~ 42

Author(s):

Massimo Bietti ◽

Michela Salamone

Keyword(s):

Hydrogen Atom ◽

Solvent Effects ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Reaction Pathways ◽

Atom Transfer ◽

Atom Transfer Reactions ◽

Role Of Solvent

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Semi-empirical potential energy surfaces for hydrogen-atom transfer reactions

International Journal of Chemical Kinetics ◽

10.1002/kin.550020303 ◽

1970 ◽

Vol 2 (3) ◽

pp. 175-184 ◽

Cited By ~ 7

Author(s):

Mark Salomon

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Empirical Potential ◽

Atom Transfer Reactions ◽

Energy Surfaces ◽

Semi Empirical

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Tunneling rate constants for intramolecular hydrogen atom transfer reactions in solution

Journal de Chimie Physique ◽

10.1051/jcp/1996931783 ◽

1996 ◽

Vol 93 ◽

pp. 1783-1807 ◽

Cited By ~ 11

Author(s):

S Lee ◽

JT Hynes

Keyword(s):

Hydrogen Atom ◽

Rate Constants ◽

Hydrogen Atom Transfer ◽

Tunneling Rate ◽

Transfer Reactions ◽

Atom Transfer ◽

Atom Transfer Reactions ◽

Intramolecular Hydrogen

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Evaluation of the rate coefficients and arrhenius parameters of hydrogen atom transfer reactions. II. Application of the method

International Journal of Chemical Kinetics ◽

10.1002/kin.550120305 ◽

1980 ◽

Vol 12 (3) ◽

pp. 183-214 ◽

Cited By ~ 23

Author(s):

Tibor Bérces ◽

József Dombi

Keyword(s):

Hydrogen Atom ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Rate Coefficients ◽

Atom Transfer ◽

Arrhenius Parameters ◽

Atom Transfer Reactions

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Hexakis(tert-butyldimethylsiloxy)ditungsten and its reaction with ethyne. Hydrogen atom transfer reactions involving bridging ethynyl, ethyne, vinyl and ethylidyne ligands. Crystal structures of [W2(OSiButMe2)6], [W2(OSiButMe2)6(µ-C2H2)(C5H5N)] and [W2(OSiButMe2)5(µ-CCH)]

Journal of the Chemical Society Dalton Transactions ◽

10.1039/dt9910000929 ◽

1991 ◽

pp. 929-937 ◽

Cited By ~ 17

Author(s):

Malcolm H. Chisholm ◽

Cindy M. Cook ◽

John C. Huffman ◽

William E. Streib

Keyword(s):

Hydrogen Atom ◽

Crystal Structures ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Atom Transfer Reactions

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Rate Constants for Hydrogen Atom Transfer Reactions from Bis(cyclopentadienyl)titanium(III) Chloride-Complexed Water and Methanol to an Alkyl Radical

The Journal of Organic Chemistry ◽

10.1021/jo801869r ◽

2008 ◽

Vol 73 (20) ◽

pp. 7901-7905 ◽

Cited By ~ 25

Author(s):

Jing Jin ◽

Martin Newcomb

Keyword(s):

Hydrogen Atom ◽

Rate Constants ◽

Alkyl Radical ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Atom Transfer Reactions

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ChemInform Abstract: Radical Rearrangements of α-Iodoalkyl Phenyl Sulfones Involving 1,5 Hydrogen Atom Transfer Reactions.

ChemInform ◽

10.1002/chin.199723102 ◽

2010 ◽

Vol 28 (23) ◽

pp. no-no

Author(s):

M. MASNYK

Keyword(s):

Hydrogen Atom ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Atom Transfer Reactions ◽

Radical Rearrangements

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