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 › peer-review

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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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.",

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AB - 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.

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