Exotic Structures of Si2B2H4

Jemmis, Eluvathingal D. ; Subramanian, Govindan ; Korkin, Anatoli A. ; Hofmann, Matthias ; Schleyer, Paul V. R. (1997) Exotic Structures of Si2B2H4 Journal of Physical Chemistry A, 101 (5). pp. 919-925. ISSN 1089-5639

Full text not available from this repository.

Official URL: http://pubs.acs.org/doi/abs/10.1021/jp961933d

Related URL: http://dx.doi.org/10.1021/jp961933d


The potential energy surface of Si2B2H4, explored ab initio at the MP2/6-31G and density functional theory, Becke3LYP/6-311+G∗∗ levels, is rich in detail. Twelve minima were found out of the 39 stationary points located. 1,3-Disiladiboretene (1a), with a puckered four-membered ring, is predicted to be the global minimum. Its calculated inversion barrier (1.2 kcal/mol), however, is much lower than that of the analogous 1,3-diboretene (17.0 kcal/mol). The relative energies of two other Si2B2H4 isomers (5 and 7) with B-H-Si bridges are only 2.0 kcal/mol above 1a. The relative energies of 9 and 15a, both with planar pentacoordinate borons, are 7.3 and 27.1 kcal/mol. The acyclic (18) and linear (22a,b) isomers are noncompetitive energetically. Many other Si2B2H4 silaboranes, possessing similar structures and bonding as the corresponding carboranes, are calculated to be saddle points. In general, hydrogen bridging and cyclic π-delocalization stabilize Si2B2H4 isomers, while structures with multiply bonded silicon are unfavorable.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:13503
Deposited On:12 Nov 2010 15:27
Last Modified:04 Jun 2011 06:16

Repository Staff Only: item control page