Physical Sciences and Mathematics Commons^™

Structure And Stability Of Hexacoordinated Sila Dianions, Mark S. Gordon, Marshall T. Carroll, Larry P. Davis, Larry W. Burggraf

Mark S. Gordon

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 …