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

Department of Chemical and Biological Engineering

University at Buffalo

University of California at Berkeley
DuPont
The University of Chicago

Research output: Contribution to journal › Article › peer-review

56 Scopus citations

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	Journal of Chemical Physics
Volume	76
Issue number	1
DOIs	https://doi.org/10.1063/1.442748
State	Published - 1982

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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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AU - Lester, W. A.

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N2 - 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.

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

Abstract

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