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Article
Structure and Stability of Hexacoordinated Sila Dianions
Journal of Physical Chemistry (1990)
  • Mark S. Gordon, North Dakota State University
  • Marshall T. Carroll, North Dakota State University
  • Larry P. Davis, Air Force Office of Scientific Research
  • Larry W. Burggraf, Air Force Office of Scientifc Research
Abstract
The structures and stabilities of hexacoordinated silicon-containing dianions SiX6 2- have been investigated by using both ab initio (X= H, F) and semiempirical AMI (X= H, F, OH, Me, Cl) calculations. Both methods predict the hexacoordinated structures to be minima on the potential energy surfaces, although the semiempirical barriers for the reactions SiX6 2- -+ Six5- + x- appear to be rather overestimated based on the ab initio results for X = H, F. The positive charge on the central silicon atom actually increases as the number of ligands increases, and the role of d orbitals on that atom appears to be one of polarization rather than being essential for the description of hypervalency.
Publication Date
October, 1990
DOI
10.1021/j100384a027
Publisher Statement
Works produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted.
Citation Information
Mark S. Gordon, Marshall T. Carroll, Larry P. Davis and Larry W. Burggraf. "Structure and Stability of Hexacoordinated Sila Dianions" Journal of Physical Chemistry Vol. 94 Iss. 21 (1990) p. 8125 - 8128
Available at: http://works.bepress.com/mark_gordon/94/