A comparison of DLPNO-CCSD(T) and CCSD(T) method for the determination of the energetics of hydrogen atom transfer reactions

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2020.112934 ◽

2020 ◽

Vol 1187 ◽

pp. 112934 ◽

Author(s):

Subhasish Mallick ◽

Bonasree Roy ◽

Pradeep Kumar

Keyword(s):

Hydrogen Atom ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Atom Transfer Reactions

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[21] Electron and hydrogen atom transfer reactions: Determination of free radical redox potentials by pulse radiolysis

Methods in Enzymology - Oxygen Radicals in Biological Systems ◽

10.1016/s0076-6879(84)05024-2 ◽

1984 ◽

pp. 179-188 ◽

Author(s):

L.G. Forni ◽

R.L. Willson

Keyword(s):

Free Radical ◽

Hydrogen Atom ◽

Pulse Radiolysis ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Redox Potentials ◽

Atom Transfer Reactions

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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 ◽

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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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 ◽

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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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 ◽

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 ◽

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 ◽

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.

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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ChemInform Abstract: Hydrogen Atom Transfer Reactions: The Nature of the Transition State As Delineated from the Temperature Dependence of the Primary KlE

Chemischer Informationsdienst ◽

10.1002/chin.198404105 ◽

1984 ◽

Vol 15 (4) ◽

Author(s):

H. L. STRONG ◽

M. L. BROWNAWELL ◽

J. JUN. SAN FILIPPO

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Temperature Dependence ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Atom Transfer Reactions

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Trends in Ground-State Entropies for Transition Metal Based Hydrogen Atom Transfer Reactions

Journal of the American Chemical Society ◽

10.1021/ja8081846 ◽

2009 ◽

Vol 131 (12) ◽

pp. 4335-4345 ◽

Author(s):

Elizabeth A. Mader ◽

Virginia W. Manner ◽

Todd F. Markle ◽

Adam Wu ◽

James A. Franz ◽

...

Keyword(s):

Hydrogen Atom ◽

Transition Metal ◽

Ground State ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Atom Transfer Reactions

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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 ◽

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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