AM1/CI 3×3 studies on the combination reactions of methylsubstituted allyl radicals

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Abstract

The combination reactions of some methyl-substituted allyl radicals with H-atoms and the methyl radicals were studied by means of a semiempirical quantum-chemical method, on the level of AM1, including the configuration interaction (CI 3×3). The calculated C-H bond dissociation energies differed from the experimental ones by only ca. 10-15 kJ mol-1. The difference in the dissociation energies of the C-H bonds in the allyl positions in i-butene and trans-2-butene was found to be 31.4 kJ mol-1, which is 18.4 kJ mol-1 greater than the experimental value. The activation energies for the combinations of allyl-type radicals studied were found to be zero.

Original languageEnglish
Pages (from-to)85-91
Number of pages7
JournalReaction Kinetics and Catalysis Letters
Volume45
Issue number1
DOIs
Publication statusPublished - Sep 1991

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Butenes
butenes
dissociation
Activation energy
Atoms
configuration interaction
activation energy
energy
atoms
methyl radical
butylene
2-butene

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Catalysis

Cite this

AM1/CI 3×3 studies on the combination reactions of methylsubstituted allyl radicals. / Körtvélyesi, T.; Seres, L.

In: Reaction Kinetics and Catalysis Letters, Vol. 45, No. 1, 09.1991, p. 85-91.

Research output: Contribution to journalArticle

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