Molecular orbital calculations on the ethylene episulfide molecule and its isomers

O. P. Strausz, R. K. Gosavi, A. S. Denes, I. Csizmadia

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

Systematic non-empirical and semi-empirical molecular orbital studies have been performed on the sulfur atom + ethylene system and its reaction products thiirane and vinylmercaptan. The results are in general agreement with earlier qualitative and semiquantitative rationalizations of the reaction but also bring to light a number of novel features.

Original languageEnglish
Pages (from-to)367-380
Number of pages14
JournalTheoretica Chimica Acta
Volume26
Issue number4
DOIs
Publication statusPublished - Dec 1972

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Orbital calculations
Molecular orbitals
Reaction products
Sulfur
Isomers
reaction products
molecular orbitals
ethylene
sulfur
isomers
Atoms
Molecules
atoms
molecules
ethylene sulfide

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Molecular orbital calculations on the ethylene episulfide molecule and its isomers. / Strausz, O. P.; Gosavi, R. K.; Denes, A. S.; Csizmadia, I.

In: Theoretica Chimica Acta, Vol. 26, No. 4, 12.1972, p. 367-380.

Research output: Contribution to journalArticle

Strausz, O. P. ; Gosavi, R. K. ; Denes, A. S. ; Csizmadia, I. / Molecular orbital calculations on the ethylene episulfide molecule and its isomers. In: Theoretica Chimica Acta. 1972 ; Vol. 26, No. 4. pp. 367-380.
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