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

Access to Document

10.1063/1.442748

Fingerprint Dive into the research topics of 'Theoretical study of electrophilic addition: O(3P)+C 2H4'. Together they form a unique fingerprint.

Cite this

@article{e4fd347ff3a64552bc1935b7c863c3a7,

title = "Theoretical study of electrophilic addition: O(3P)+C 2H4",

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.",

author = "M. Dupuis and Wendoloski, {J. J.} and T. Takada and Lester, {W. A.}",

year = "1982",

doi = "10.1063/1.442748",

language = "English",

volume = "76",

pages = "481--487",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "1",

}

TY - JOUR

T1 - Theoretical study of electrophilic addition

T2 - O(3P)+C 2H4

AU - Dupuis, M.

AU - Wendoloski, J. J.

AU - Takada, T.

AU - Lester, W. A.

PY - 1982

Y1 - 1982

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.

UR - http://www.scopus.com/inward/record.url?scp=36749112422&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36749112422&partnerID=8YFLogxK

U2 - 10.1063/1.442748

DO - 10.1063/1.442748

M3 - Article

AN - SCOPUS:36749112422

VL - 76

SP - 481

EP - 487

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 1

ER -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint Dive into the research topics of 'Theoretical study of electrophilic addition: O(<sup>3</sup>P)+C <sub>2</sub>H<sub>4</sub>'. Together they form a unique fingerprint.

Cite this