
Article
Nature of the Transition Metal-Silicon Double Bond
Journal of Physical Chemistry
(1992)
Abstract
The nature of the metal-silicon double bond is investigated using ab initio wavefunctions. Electron correlation is specifically included in the calculations at the FORS-MCSCF (full optimized reaction space multiconfiguration self-consistent field) level of theory. Silylene complexes of the form MSiH2 +,containing metals from the first transition series (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni), are chosen for this study. An analysis of the bonding and electronic structure among the silylene complexes is presented. The silylene complexes are compared to representative car bene analogues, MCH2 +, and to CrGeH2 + and CrSnH2+.
Disciplines
Publication Date
January, 1992
Publisher Statement
Reprinted (adapted) with permission from Journal of Physical Chemistry 96 (1992): 631, doi:10.1021/j100181a023. Copyright 1992 American Chemical Society.
Citation Information
Thomas R. Cundiari and Mark S. Gordon. "Nature of the Transition Metal-Silicon Double Bond" Journal of Physical Chemistry Vol. 96 Iss. 2 (1992) Available at: http://works.bepress.com/mark_gordon/114/