STRUCTURE STABILITY RELATIONSHIPS IN UNSATURATED SULFUR-COMPOUNDS .2.AN AB-INITIO STUDY OF THE STABLE CONFORMATIONS OF DIVINYL SULFIDE, SULFOXIDE AND SULFONE

Citation
R. Kimmelma et M. Hotokka, STRUCTURE STABILITY RELATIONSHIPS IN UNSATURATED SULFUR-COMPOUNDS .2.AN AB-INITIO STUDY OF THE STABLE CONFORMATIONS OF DIVINYL SULFIDE, SULFOXIDE AND SULFONE, Journal of molecular structure. Theochem, 104(1), 1993, pp. 71-75
Citations number
33
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Chemistry Physical
ISSN journal
0166-1280
Volume
104
Issue
1
Year of publication
1993
Pages
71 - 75
Database
ISI
SICI code
0166-1280(1993)104:1<71:SSRIUS>2.0.ZU;2-J
Abstract
The potential energy maps for both C-S torsions of divinyl sulfide, su lfoxide and sulfone were calculated by using the GAMESS ab initio prog ram and the 3-21G basis set. In each case two minima were found. In t he stable conformations of divinyl sulfide the vinyl groups have turne d about 45-degrees to the opposite directions or about 40-degrees to t he same direction from the s-trans,s-trans conformation. In the most s table rotamer of divinyl sulfoxide both of the vinyl groups eclipse th e S=O group. In the second stable rotamer one of the vinyl groups ecli pses the S=O group and the other one the lone pair electrons of the su lfur atom. In the stable conformations of divinyl sulfone the vinyl gr oups eclipse either different S=O groups or the same S=O group.