Journal of Physical Chemistry, Vol.100, No.17, 7014-7017, 1996
Ab-Initio Study of 8-Vertex Closo-Heteroboranes X(2)B(6)H(6) (X=ch, Sih, Geh, Snh, and PBH) - Is the Hexagonal Bipyramid a Viable Alternative
The hexagonal bipyramidal arrangement is calculated to be much closer in energy to the bisdisphenoid skeleton for the eight-vertex closo-heteroboranes with SM, GeH, SnH, and PbH as the heteroatoms as compared with CH. The compatibility of the orbitals in overlap and the concept of the topological charge stabilization is extended to explain the structure and stability of these molecules. The qualitative approach breaks down for the heavier congeners of the carbon family as revealed by quasirelativistic pseudopotential calculations.
Keywords:EFFECTIVE CORE POTENTIALS;ELECTRON-COUNTING THEORY;MOLECULAR CALCULATIONS;RELATIVE STABILITIES;ABINITIO;CARBORANES;CHEMISTRY;ELEMENTS;BORANES;ISOMERS