Jemmis, Eluvathingal D. ; Subramanian, G. ; McKee, Michael L. (1996) Ab initio study of the eight-vertex closo-heteroboranes X2B6H6 (X = CH, SiH, GeH, SnH, and PbH). Is the hexagonal bipyramid a viable alternative? Journal of Physical Chemistry, 100 (17). pp. 7014-7017. ISSN 0022-3654
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp953698p
Related URL: http://dx.doi.org/10.1021/jp953698p
Abstract
The hexagonal bipyramidal arrangement is calculated to be much closer in energy to the bisdisphenoid skeleton for the eight-vertex closo-heteroboranes with SiH, 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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 13511 |
| Deposited On: | 12 Nov 2010 15:26 |
| Last Modified: | 04 Jun 2011 06:21 |
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