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Full-Text Articles in Inorganic Chemistry
A New Twist On Pseudorotation, Theresa L. Windus, Mark S. Gordon, Larry W. Burggraf, Larry P. Davis
A New Twist On Pseudorotation, Theresa L. Windus, Mark S. Gordon, Larry W. Burggraf, Larry P. Davis
Mark S. Gordon
For pentacoordinated structures in a trigonal bipyramidal ar· rangement, Berry1 proposed a "pseudorotation" mechanism whereby two such isomers can interconvert through a tetragonal transition state (TS). This Berry pseudorotation mechanism was demonstrated explicitly for SiH5- by following the MP22/6· 31G(d)3 minimum energy path4 (MEP).
Gas-Phase And Computational Studies Of Pentacoordinate Silicon, Robert Damrauer, Larry W. Burggraf, Larry P. Davis, Mark S. Gordon
Gas-Phase And Computational Studies Of Pentacoordinate Silicon, Robert Damrauer, Larry W. Burggraf, Larry P. Davis, Mark S. Gordon
Mark S. Gordon
We have demonstrated that a wide variety of pentacoordinate silicon anions (siliconates) should be stable and can be prepared by combining the predictive powers of MNDO and ab initio computational methods and the flowing afterglow (FA) experimental technique. MNDO has been used to compute the anion affinities of 91 siliconates; all but five of these are predicted to be stable with respect to the loss of an anion. Twenty-four siliconates, most of them previously unreported, have been prepared and studied in the FA. The MNDO predictions were, in general, consistent with the experimental results and with trends previously reported by …