Ab initio mechanistic studies of radical reactions. Addition of methyl radical to acetylene and ethylene

doi:10.1016/0009-2614(85)85356-2

Chemical Physics Letters

Volume 118, Issue 6, 16 August 1985, Pages 573-579

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Abstract

Addition of methyl radicals to ethylene and acetylene has been studied by ab initio molecular-orbital calculations. In agreement with experimental data, we find that, although addition to ethylene is characterized by a lower activation energy, addition to acetylene is faster due to the opposite and larger trend of pre-exponential factors. The reaction barriers have been analyzed by the energy decomposition scheme proposed by Morokuma.

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¹: Departamento de Quimica Organica.

²: Departamento de Quimica Fisica.

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Ab initio mechanistic studies of radical reactions. Addition of methyl radical to acetylene and ethylene

Abstract

J. Am. Chem. Soc.

Int. J. Chem. Kinet.

J. Am. Chem. Soc.

J. Chem. Soc. Faraday I

J. Am. Chem. Soc.

J. Am. Chem. Soc.

J. Phys. Chem.

J. Phys. Chem.

J. Am. Chem. Soc.

J. Phys. Chem.

Thèoret. Chim. Acta

Theoret. Chim. Acta

J. Phys. Chem.

Chem. Phys. Letters

J. Chem. Soc. Perkin II