Theoretical study of electrophilic addition: O(3P)+C 2H4

M. Dupuis; J. J. Wendoloski; T. Takada; W. A. Lester

doi:10.1063/1.442748

Theoretical study of electrophilic addition: O(³P)+C ₂H₄

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

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article

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 C_s symmetry, not C_2v with the oxygen atom localized on one of the two double-bond C atoms.

Original language	English
Pages (from-to)	481-487
Number of pages	7
Journal	The Journal of Chemical Physics
Volume	76
Issue number	1
DOIs	https://doi.org/10.1063/1.442748
Publication status	Published - 1982

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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Dupuis, M., Wendoloski, J. J., Takada, T., & Lester, W. A. (1982). Theoretical study of electrophilic addition: O(³P)+C ₂H₄. The Journal of Chemical Physics, 76(1), 481-487. https://doi.org/10.1063/1.442748

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