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Article
Molecular and Electronic Structure of Siladiimide and Other Allenic X=Y=X Compounds
Inorganic Chemistry (1989)
  • Mark S. Gordon
  • Michael W. Schmidt
  • S. Koseki
Abstract

The preferred geometric structures of the allene analogues CH2=Si=CH2 (1), NH=Si=NH (2), PH=Si=PH (3), NH= C=NH (4), and NH=Si=CH2 (5) are examined at the RHF /6-31 G(d) level of theory, and that of 2 is further examined at the MP2/6-31G(d) computational level. The prediction that at the SCF level compounds 1, 3, 4, and 5 prefer orthogonal geometries like allene, while 2 prefers a planar structure, is examined with the aid of localized molecular orbitals, correlated energies, and, in the case of 2, a detailed analysis of the potential energy surface. The latter is very flat, and at the highest level of theory this molecule is predicted to be nonplanar with a nonlinear N-Si-N angle.

Disciplines
Publication Date
May, 1989
Publisher Statement
Reprinted (adapted) with permission from Inorganic Chemistry 28 (1989): 2161, doi:10.1021/ic00310a029. Copyright 1989 American Chemical Society.
Citation Information
Mark S. Gordon, Michael W. Schmidt and S. Koseki. "Molecular and Electronic Structure of Siladiimide and Other Allenic X=Y=X Compounds" Inorganic Chemistry Vol. 28 Iss. 11 (1989)
Available at: http://works.bepress.com/mark_gordon/80/