AM1/CI 3 × 3 studies on C-H and C-C bond dissociations

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Abstract

The C-H and C-C homolytic bond scissions in alkanes, alkenes and halogenated compounds, and the reverse reactions (radical self- and cross-combinations) were studied by means of the Austin model 1 (AM1) including configuration interaction (CI 3 × 3, open-shell excited singlet) in order to check on the applicability of the method for determining the energy profiles of bond scissions. The bond dissociation energies (BDEs) and the activation energies (EA) of the combinations were calculated. The method predicts that BDEs are better than MNDO/CI 3 × 3 for determining C-H and C-C bond scissions yielding alkyl radicals. The method is also applicable when radicals with delocalized π-electron systems are formed. The predicted EA values of the self-combinations are superior to the values obtained with MNDO/CI 3 × 3.

Original languageEnglish
Pages (from-to)123-132
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume251
Issue numberC
DOIs
Publication statusPublished - Dec 6 1991

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cleavage
dissociation
Alkanes
Alkenes
Paraffins
Olefins
Activation energy
alkanes
configuration interaction
alkenes
energy
Electrons
activation energy
profiles
austin
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

AM1/CI 3 × 3 studies on C-H and C-C bond dissociations. / Körtvélyesi, T.; Seres, L.

In: Journal of Molecular Structure: THEOCHEM, Vol. 251, No. C, 06.12.1991, p. 123-132.

Research output: Contribution to journalArticle

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