Theoretical study of electrophilic addition

O(3P)+C 2H4

Michel Dupuis, J. J. Wendoloski, T. Takada, W. A. Lester

Research output: Contribution to journalArticle

54 Citations (Scopus)

Abstract

Ab initio Hartee-Fock (HF) and multiconfiguration Hartee-Fock (MCHF) calculations have been carried out to characterize the reactants, transition state, and products of the electrophilic addition of O(3P) to the π bond of ethylene. The results show that the diradical product CH 2CH2O is stable with respect to the reactants. The transition state has Cs symmetry, not C2v with the oxygen atom localized on one of the two double-bond C atoms.

Original languageEnglish
Pages (from-to)481-487
Number of pages7
JournalJournal of Chemical Physics
Volume76
Issue number1
Publication statusPublished - 1982

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Atoms
products
oxygen atoms
ethylene
methylidyne
Oxygen
symmetry
atoms

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Dupuis, M., Wendoloski, J. J., Takada, T., & Lester, W. A. (1982). Theoretical study of electrophilic addition: O(3P)+C 2H4. Journal of Chemical Physics, 76(1), 481-487.

Theoretical study of electrophilic addition : O(3P)+C 2H4. / Dupuis, Michel; Wendoloski, J. J.; Takada, T.; Lester, W. A.

In: Journal of Chemical Physics, Vol. 76, No. 1, 1982, p. 481-487.

Research output: Contribution to journalArticle

Dupuis, M, Wendoloski, JJ, Takada, T & Lester, WA 1982, 'Theoretical study of electrophilic addition: O(3P)+C 2H4', Journal of Chemical Physics, vol. 76, no. 1, pp. 481-487.
Dupuis M, Wendoloski JJ, Takada T, Lester WA. Theoretical study of electrophilic addition: O(3P)+C 2H4. Journal of Chemical Physics. 1982;76(1):481-487.
Dupuis, Michel ; Wendoloski, J. J. ; Takada, T. ; Lester, W. A. / Theoretical study of electrophilic addition : O(3P)+C 2H4. In: Journal of Chemical Physics. 1982 ; Vol. 76, No. 1. pp. 481-487.
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