Theoretical Study of the Rate Constants and Kinetic Isotope Effects of the 1,2-Hydrogen-Atom Shift of Methoxyl and Benzyloxyl Radicals Assisted by Water

Antonio Fernández-Ramos; Marek Z. Zgierski

doi:10.1021/jp020917f

Theoretical Study of the Rate Constants and Kinetic Isotope Effects of the 1,2-Hydrogen-Atom Shift of Methoxyl and Benzyloxyl Radicals Assisted by Water

The Journal of Physical Chemistry A ◽

10.1021/jp020917f ◽

2002 ◽

Vol 106 (44) ◽

pp. 10578-10583 ◽

Cited By ~ 13

Author(s):

Antonio Fernández-Ramos ◽

Marek Z. Zgierski

Keyword(s):

Hydrogen Atom ◽

Rate Constants ◽

Theoretical Study ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Ab initio predictions and experimental confirmation of large tunneling contributions to rate constants and kinetic isotope effects for hydrogen atom transfer reactions

Journal of the American Chemical Society ◽

10.1021/ja00272a061 ◽

1986 ◽

Vol 108 (12) ◽

pp. 3515-3516 ◽

Cited By ~ 51

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Joel M. Bowman ◽

Albert F. Wagner ◽

Daniel. Robie ◽

...

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Rate Constants ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Hydrogen Atom Transfer ◽

Experimental Confirmation ◽

Transfer Reactions ◽

Atom Transfer ◽

Kinetic Isotope

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Theoretical study of kinetic isotope effects on rate constants for the H2+C2H→H+C2H2 reaction and its isotopic variants

The Journal of Chemical Physics ◽

10.1063/1.1288173 ◽

2000 ◽

Vol 113 (10) ◽

pp. 4060-4072 ◽

Cited By ~ 14

Author(s):

Yuzuru Kurosaki ◽

Toshiyuki Takayanagi

Keyword(s):

Rate Constants ◽

Theoretical Study ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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ChemInform Abstract: Ab initio Predictions and Experimental Confirmation of Large Tunneling Contributions to Rate Constants and Kinetic Isotope Effects for Hydrogen Atom Transfer Reactions.

Chemischer Informationsdienst ◽

10.1002/chin.198639023 ◽

1986 ◽

Vol 17 (39) ◽

Author(s):

B. C. GARRETT ◽

D. G. TRUHLAR ◽

J. M. BOWMAN ◽

A. F. WAGNER ◽

D. ROBIE ◽

...

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Rate Constants ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Hydrogen Atom Transfer ◽

Experimental Confirmation ◽

Transfer Reactions ◽

Atom Transfer ◽

Kinetic Isotope

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Theoretical study of rate constants and kinetic isotope effects for reactions in the ClH2 system using variational transition state theory

Chemical Physics Letters ◽

10.1016/j.cplett.2004.05.033 ◽

2004 ◽

Vol 391 (4-6) ◽

pp. 354-360 ◽

Cited By ~ 9

Author(s):

Manhui Wang ◽

Wensheng Bian

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Theoretical Study ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Variational Transition State

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A Theoretical Analysis of Rate Constants and Kinetic Isotope Effects Corresponding to Different Reactant Valleys in Lactate Dehydrogenase

Journal of the American Chemical Society ◽

10.1021/ja0653977 ◽

2006 ◽

Vol 128 (51) ◽

pp. 16851-16863 ◽

Cited By ~ 42

Author(s):

Silvia Ferrer ◽

Iñaki Tuñón ◽

Sergio Martí ◽

Vicente Moliner ◽

Mireia Garcia-Viloca ◽

...

Keyword(s):

Lactate Dehydrogenase ◽

Theoretical Analysis ◽

Rate Constants ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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The mechanism and regioselectivity of the ene reactions of nitroso compounds: a theoretical study of reactivity, regioselectivity, and kinetic isotope effects establishes a stepwise path involving polarized diradical intermediates

Organic & Biomolecular Chemistry ◽

10.1039/b300285c ◽

2003 ◽

Vol 1 (8) ◽

pp. 1389-1403 ◽

Cited By ~ 33

Author(s):

Andrew G. Leach ◽

K. N. Houk

Keyword(s):

Theoretical Study ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Nitroso Compounds ◽

Ene Reactions ◽

Kinetic Isotope

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Quasiclassical trajectory study of the F + H2 system. Rate constants, kinetic isotope effects and energy partitioning among reaction products

Chemical Physics ◽

10.1016/0301-0104(95)00054-r ◽

1995 ◽

Vol 195 (1-3) ◽

pp. 291-303 ◽

Cited By ~ 14

Author(s):

Efrat Rosenman ◽

Avigdor Persky

Keyword(s):

Rate Constants ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Energy Partitioning ◽

Reaction Products ◽

Kinetic Isotope

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Variational transition state theory rate constants and H/D kinetic isotope effects for CH 3 + CH 3 OCOH reactions

Journal of Computational Chemistry ◽

10.1002/jcc.26092 ◽

2019 ◽

Vol 41 (3) ◽

pp. 231-239 ◽

Cited By ~ 1

Author(s):

Edson F. V. Carvalho ◽

Guilherme D. Vicentini ◽

Tiago Vinicius Alves ◽

Orlando Roberto‐Neto

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Variational Transition State

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Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00774 ◽

2020 ◽

Vol 16 (2) ◽

pp. 847-859 ◽

Cited By ~ 1

Author(s):

Suraj Kannath ◽

Paweł Adamczyk ◽

David Ferro-Costas ◽

Antonio Fernández-Ramos ◽

Dan Thomas Major ◽

...

Keyword(s):

Aqueous Solution ◽

Hydrogen Atom ◽

Atomic Hydrogen ◽

Isotope Effects ◽

Quantum Effects ◽

Kinetic Isotope Effects ◽

Accurate Prediction ◽

Hydrogen Atom Abstraction ◽

Kinetic Isotope

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Rate constants and kinetic isotope effects for Cl+CH4→ClH+CH3: a comparison between LSC-IVR and statistical theories

Chemical Physics Letters ◽

10.1016/s0009-2614(02)00776-5 ◽

2002 ◽

Vol 360 (1-2) ◽

pp. 59-64 ◽

Cited By ~ 5

Author(s):

Emilio Martı́nez-Núñez ◽

Antonio Fernández-Ramos ◽

Saulo A Vázquez ◽

Miguel A Rı́os

Keyword(s):

Rate Constants ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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