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.
Zusammenfassung
Es wurden systematische nichtempirische und semi-empirische MO-Rechnungen am System Schwefelatom und Äthylen und seinen Reaktionsprodukten Thiiran und Vinylmercaptan durchgeführt. Obwohl die Resultate im allgemeinen mit früheren qualitativen und semiquantitativen Erkenntnissen übereinstimmen, zeigen sie doch eine Anzahl neuer Gesichtspunkte.
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References
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On leave during 1971–72 at the Department of Chemistry, University of York, Heslington, York, England.
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Strausz, O.P., Gosavi, R.K., Denes, A.S. et al. Molecular orbital calculations on the ethylene episulfide molecule and its isomers. Theoret. Chim. Acta 26, 367–380 (1972). https://doi.org/10.1007/BF01036249
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DOI: https://doi.org/10.1007/BF01036249