Theoretical Studies of Cyclic C2SI2H4 Molecules

Thomas A. Holme, Mark S. Gordon, Satoshl Yabushita, Michael W. Schmidt

Research output: Contribution to journalArticle

17 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)583-586
Number of pages4
JournalOrganometallics
Volume3
Issue number4
DOIs
Publication statusPublished - 1984 Jan
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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    Holme, T. A., Gordon, M. S., Yabushita, S., & Schmidt, M. W. (1984). Theoretical Studies of Cyclic C2SI2H4 Molecules. Organometallics, 3(4), 583-586. https://doi.org/10.1021/om00082a013