A theoretical study of hydrogen-atom abstraction by methyl radical

J. M. Lluch; J. Bertran; J. J. Dannenberg

doi:10.1016/S0040-4020(01)86254-2

A theoretical study of hydrogen-atom abstraction by methyl radical

J. M. Lluch, J. Bertran, J. J. Dannenberg

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The activation energies for the abstraction of a hydrogen atom from each of several hydrocarbons has been calculated using the AM1 molecular orbital method. The calculated barrier for the abstraction from methane is 15.5 kcal mole, in good agreement with experiment. Calculated barriers for other abstractions are reasonably good. They are much improved when the calculated intrinsic barrier is used together with the experimental heats of reaction in a modified formulation of Marcus theory. © 1988.

Idioma original	English
Pàgines (de-a)	7621-7625
Revista	Tetrahedron
Volum	44
Número	24
DOIs	https://doi.org/10.1016/S0040-4020(01)86254-2
Estat de la publicació	Publicada - 1 de gen. 1988

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10.1016/S0040-4020(01)86254-2

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title = "A theoretical study of hydrogen-atom abstraction by methyl radical",

abstract = "The activation energies for the abstraction of a hydrogen atom from each of several hydrocarbons has been calculated using the AM1 molecular orbital method. The calculated barrier for the abstraction from methane is 15.5 kcal mole, in good agreement with experiment. Calculated barriers for other abstractions are reasonably good. They are much improved when the calculated intrinsic barrier is used together with the experimental heats of reaction in a modified formulation of Marcus theory. {\textcopyright} 1988.",

author = "Lluch, {J. M.} and J. Bertran and Dannenberg, {J. J.}",

year = "1988",

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doi = "10.1016/S0040-4020(01)86254-2",

language = "English",

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journal = "Tetrahedron",

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T1 - A theoretical study of hydrogen-atom abstraction by methyl radical

AU - Lluch, J. M.

AU - Bertran, J.

AU - Dannenberg, J. J.

PY - 1988/1/1

Y1 - 1988/1/1

N2 - The activation energies for the abstraction of a hydrogen atom from each of several hydrocarbons has been calculated using the AM1 molecular orbital method. The calculated barrier for the abstraction from methane is 15.5 kcal mole, in good agreement with experiment. Calculated barriers for other abstractions are reasonably good. They are much improved when the calculated intrinsic barrier is used together with the experimental heats of reaction in a modified formulation of Marcus theory. © 1988.

AB - The activation energies for the abstraction of a hydrogen atom from each of several hydrocarbons has been calculated using the AM1 molecular orbital method. The calculated barrier for the abstraction from methane is 15.5 kcal mole, in good agreement with experiment. Calculated barriers for other abstractions are reasonably good. They are much improved when the calculated intrinsic barrier is used together with the experimental heats of reaction in a modified formulation of Marcus theory. © 1988.

U2 - 10.1016/S0040-4020(01)86254-2

DO - 10.1016/S0040-4020(01)86254-2

M3 - Article

SN - 0040-4020

VL - 44

SP - 7621

EP - 7625

JO - Tetrahedron

JF - Tetrahedron

IS - 24

ER -

A theoretical study of hydrogen-atom abstraction by methyl radical

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