
Article
Theoretical Studies of Cyclic C2SI2H4 Molecules
Organometallics
(1984)
Abstract
Thirteen cyclic C2Si2H4 isomers, including disilatetrahedrane and the disilacyclobutadienes, have been studied by using ab initio quantum mechanics. At the MP3/6-31G* / /3-21G level of computation, the silyl-substituted silacyclopropenylidene is found to be the most stable. Disilatetrahedrane is quite high on the energy surface, and the two possible planar 1,2-disilacyclobutadienes do not represent minima on this surface. Planar 1,3-disilacyclobutadiene is a stable structure and exhibits significant diradical character.
Disciplines
Publication Date
April, 1984
Publisher Statement
Reprinted (adapted) with permission from Organometallics 3 (1984): 583, doi:10.1021/om00082a013. Copyright 1984 American Chemical Society.
Citation Information
Thomas A. Holme, Mark S. Gordon, Satoshi Yabushita and Michael W. Schmidt. "Theoretical Studies of Cyclic C2SI2H4 Molecules" Organometallics Vol. 3 Iss. 4 (1984) Available at: http://works.bepress.com/mark_gordon/39/