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Ab Initio Calculations on Some C3SiH4 Isomers
Organometallics (1987)
  • George W. Schriver, Tulane University of Louisiana
  • Mark J. Fink, Tulane University of Louisiana
  • Mark S. Gordon
Abstract

Restricted Hartree-Fock ab initio calculations have been performed on various isomers of silacyclobutadiene (C3SiH 4). Geometry optimizations were performed by using various basis sets. Geometric results were similar, but proper description of relative energies required the larger 6-31G* basis. Calculations treating election correlation at the MP2 level were performed on the seven lowest energy structures. These calculations gave similar results. The most stable species found is 2-methylsilacycloprop-2-en-1-ylidene. Silacyclobutadiene is almost 60 kcal mol- 1 less stable, while silatetrahedrane lies a further 32 kcal mol-1 higher in energy. The most stable isomer with normal valence is 2-silabut-1-en-3-yne, 28.2 kcal mol-1 above the global energy minimum.

Disciplines
Publication Date
September, 1987
Publisher Statement
Reprinted (adapted) with permission from Organometallics 6 (1987): 1977, doi:10.1021/om00152a024. Copyright 1987 American Chemical Society.
Citation Information
George W. Schriver, Mark J. Fink and Mark S. Gordon. "Ab Initio Calculations on Some C3SiH4 Isomers" Organometallics Vol. 6 Iss. 9 (1987)
Available at: http://works.bepress.com/mark_gordon/63/