BEBO Calculations. I. Activation Energies and Kinetic Isotope Effects for the Reactions of CH3and CF3Radicals with HCl and H2S

N. L. Arthur; J. A. McDonell

doi:10.1063/1.1677646

BEBO Calculations. I. Activation Energies and Kinetic Isotope Effects for the Reactions of CH3and CF3Radicals with HCl and H2S

The Journal of Chemical Physics ◽

10.1063/1.1677646 ◽

1972 ◽

Vol 56 (6) ◽

pp. 3100-3110 ◽

Cited By ~ 27

Author(s):

N. L. Arthur ◽

J. A. McDonell

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Activation Energies ◽

Kinetic Isotope

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Kinetic isotope effects and negative activation energies for proton transfer from 9-phenylanthracene cation radical to hindered nitrogen-centered bases

Journal of the American Chemical Society ◽

10.1021/ja00168a057 ◽

1990 ◽

Vol 112 (12) ◽

pp. 4968-4969 ◽

Cited By ~ 13

Author(s):

Bjorn Reitstoen ◽

Vernon D. Parker

Keyword(s):

Proton Transfer ◽

Isotope Effects ◽

Cation Radical ◽

Kinetic Isotope Effects ◽

Activation Energies ◽

Kinetic Isotope

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Electrode Reaction Activation Energies, Reaction Orders, Kinetic Isotope Effects, and Intermediate Life-times without Resort to Calculations.

Acta Chemica Scandinavica ◽

10.3891/acta.chem.scand.35b-0233 ◽

1981 ◽

Vol 35b ◽

pp. 233-237 ◽

Cited By ~ 8

Author(s):

Vernon D. Parker ◽

Ann-Marie Eklund ◽

Toshiaki Nishida ◽

Curt R. Enzell ◽

Curt R. Enzell

Keyword(s):

Isotope Effects ◽

Electrode Reaction ◽

Kinetic Isotope Effects ◽

Activation Energies ◽

Kinetic Isotope ◽

Reaction Orders

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ChemInform Abstract: Kinetic Isotope Effects and Negative Activation Energies for Proton Transfer from 9-Phenylanthracene Cation Radical to Hindered Nitrogen-Centered Bases.

ChemInform ◽

10.1002/chin.199039095 ◽

1990 ◽

Vol 21 (39) ◽

Author(s):

B. REITSTOEEN ◽

V. D. PARKER

Keyword(s):

Proton Transfer ◽

Isotope Effects ◽

Cation Radical ◽

Kinetic Isotope Effects ◽

Activation Energies ◽

Kinetic Isotope

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Sizeable Increase of Kinetic Isotope Effects and Tunnelling in Coupled Electron–Proton Transfers in Presence of the Quaternary Ions. PCET Processes and Hydrogen Tunnelling as a “Probe” for Structuring and Dynamical Phenomena in Water Solution

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.2012.0150 ◽

2011 ◽

pp. 110923034559006

Author(s):

Cvijeta Jakobušić Brala ◽

Ana Karković ◽

Ivana Sajenko ◽

Viktor Pilepić ◽

Stanko Uršić

Keyword(s):

Water Solution ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Proton Transfers ◽

Sizeable Increase

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Primary and secondary kinetic isotope effects in proton (H+/D+) and chloronium ion (35Cl+/37Cl+) affinities

Journal of Mass Spectrometry ◽

10.1002/jms.219 ◽

2001 ◽

Vol 36 (10) ◽

pp. 1140-1148 ◽

Cited By ~ 20

Author(s):

F�bio Cesar Gozzo ◽

Marcos N. Eberlin

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Theoretical Simulations of Heavy-Atom Kinetic Isotope Effects in Aliphatic Claisen Rearrangement

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c07784 ◽

2020 ◽

Vol 124 (51) ◽

pp. 10678-10686

Author(s):

Yuqing Xu ◽

Kin-Yiu Wong ◽

Meishan Wang ◽

Desheng Liu ◽

Wenkai Zhao ◽

...

Keyword(s):

Claisen Rearrangement ◽

Isotope Effects ◽

Heavy Atom ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Theoretical Simulations

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Stereochemistry and kinetic isotope effects in the decarboxylation of S-adenosylmethionine catalyzed by the pyruvyl enzyme, S-adenosylmethionine decarboxylase.

Journal of Biological Chemistry ◽

10.1016/s0021-9258(19)69595-5 ◽

1981 ◽

Vol 256 (7) ◽

pp. 3233-3239

Author(s):

R.R. Allen ◽

J.P. Klinman

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Adenosylmethionine Decarboxylase ◽

Kinetic Isotope

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Ab Initio Density Functional Calculations of Deuterium Kinetic Isotope Effects for Decomposition of Dimethylnitramine

The Journal of Physical Chemistry A ◽

10.1021/jp962326t ◽

1997 ◽

Vol 101 (7) ◽

pp. 1370-1373 ◽

Cited By ~ 11

Author(s):

Nathan J. Harris ◽

Koop Lammertsma

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions

Faraday Discussions ◽

10.1039/b201183m ◽

2002 ◽

Vol 122 ◽

pp. 223-242 ◽

Cited By ~ 20

Author(s):

Gary Tresadern ◽

Sara Nunez ◽

Paul F. Faulder ◽

Hong Wang ◽

Ian H. Hillier ◽

...

Keyword(s):

Reaction Rate ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Direct Dynamics ◽

Kinetic Isotope

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Interpretation of Transient-State Kinetic Isotope Effects†

Biochemistry ◽

10.1021/bi9509107 ◽

1996 ◽

Vol 35 (1) ◽

pp. 83-88 ◽

Cited By ~ 7

Author(s):

Harvey F. Fisher ◽

Swapan K. Saha

Keyword(s):

Isotope Effects ◽

Transient State ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

State Kinetic

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