BEBO calculations of kinetic isotope effects for methyl radical reactions with alkanes and ketones

U. Löser; K. Scherzer

doi:10.1007/bf02074205

BEBO calculations of kinetic isotope effects for methyl radical reactions with alkanes and ketones

Reaction Kinetics and Catalysis Letters ◽

10.1007/bf02074205 ◽

1979 ◽

Vol 11 (2) ◽

pp. 155-159

Author(s):

U. Löser ◽

K. Scherzer

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Radical Reactions ◽

Methyl Radical ◽

Kinetic Isotope

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Theoretical analysis of kinetic isotope effects. The secondary deuterium effects in the addition of methyl radical to ethylene

The Journal of Physical Chemistry ◽

10.1021/j100226a012 ◽

1983 ◽

Vol 87 (3) ◽

pp. 424-429 ◽

Cited By ~ 9

Author(s):

Enric Canadell ◽

Josep M. Poblet ◽

Santiago Olivella

Keyword(s):

Theoretical Analysis ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Methyl Radical ◽

Kinetic Isotope

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ChemInform Abstract: THEORETICAL ANALYSIS OF KINETIC ISOTOPE EFFECTS. THE SECONDARY DEUTERIUM EFFECTS IN THE ADDITION OF METHYL RADICAL TO ETHYLENE

Chemischer Informationsdienst ◽

10.1002/chin.198318093 ◽

1983 ◽

Vol 14 (18) ◽

Author(s):

E. CANADELL ◽

J. M. POBLET ◽

S. OLIVELLA

Keyword(s):

Theoretical Analysis ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Methyl Radical ◽

Kinetic Isotope

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Theoretical analysis of kinetic isotope effects in radical reactions. Deuterium isotope effects in inter- and intramolecular additions. Dependence on the temperature

The Journal of Physical Chemistry ◽

10.1021/j100278a039 ◽

1986 ◽

Vol 90 (6) ◽

pp. 1155-1160 ◽

Cited By ~ 3

Author(s):

J. Igual ◽

J. M. Poblet

Keyword(s):

Theoretical Analysis ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Radical Reactions ◽

Kinetic Isotope ◽

Deuterium Isotope Effects

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ChemInform Abstract: POLAR EFFECT IN ALKYL RADICAL REACTIONS. CARBON KINETIC ISOTOPE EFFECTS IN HALOGEN ATOM TRANSFER TO TIN(III) AND CHROMIUM(II)

Chemischer Informationsdienst ◽

10.1002/chin.198102303 ◽

1981 ◽

Vol 12 (2) ◽

Author(s):

W. H. TAMBLYN ◽

E. A. VOGLER ◽

J. K. KOCHI

Keyword(s):

Alkyl Radical ◽

Halogen Atom ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Polar Effect ◽

Radical Reactions ◽

Atom Transfer ◽

Kinetic Isotope

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Polar effect in alkyl radical reactions. Carbon kinetic isotope effects in halogen atom transfer to tin(III) and chromium(II)

The Journal of Organic Chemistry ◽

10.1021/jo01307a037 ◽

1980 ◽

Vol 45 (19) ◽

pp. 3912-3915 ◽

Cited By ~ 8

Author(s):

W. H. Tamblyn ◽

E. A. Vogler ◽

J. K. Kochi

Keyword(s):

Alkyl Radical ◽

Halogen Atom ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Polar Effect ◽

Radical Reactions ◽

Atom Transfer ◽

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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