
Article
Systematic Survey of Cyclic Silicon-Oxygen Compounds
Journal of the American Chemical Society
(1991)
Abstract
Compounds with 0, 1, 2, or 3 oxygen atoms bridging 2 silicon atoms are investigated by ab initio calculations. Two such series of compounds, with and without a formal central Si-Si bond, are considered. The triplet states of the former set are also examined. For some of these compounds, the present calculations represent the first time they have been examined at a sufficiently rigorous level of theory. For the compounds that are formally bonded, this level is two configuration SCF (TCSCF) for singlets and ROHF for triplet states, using split valence polarized basis sets. The main result is that no central Si-Si bond exists when there are 2 or 3 bridging oxygens; instead, these are biradical species.
Disciplines
Publication Date
July, 1991
DOI
10.1021/ja00016a011
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 113 (1991): 5998, doi:10.1021/ja00016a011. Copyright 1991 American Chemical Society.
Citation Information
Michael W. Schmidt, Kiet A. Nguyen, Mark S. Gordon and John A. Montgomery. "Systematic Survey of Cyclic Silicon-Oxygen Compounds" Journal of the American Chemical Society Vol. 113 Iss. 16 (1991) p. 5998 - 6001 Available at: http://works.bepress.com/mark_gordon/100/