Jemmis, Eluvathingal D. ; Saradha, Ramamurthy ; Saieswari, Amaran ; Jayasree, Elambalassery G. (2003) Ab-initio molecular orbital studies on the structural isomers of C3Si2H4 Indian Journal of Chemistry - Section A: Inorganic, Physical, Theoretical and Analytical Chemistry, 42 (9). pp. 2382-2391. ISSN 0376-4710
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Abstract
The exploration of the potential energy surface of C3Si2H4, which is derived from the well-known pentagonal pyramidal B5H9 structure by isolobal and isoelectronic replacements, shows that there are large numbers of minimum energy structures with the relative energies ranging from 0 to 102 kcal/mol. The global minimum is the unconventional C2v bridged isomer. The PES is characterized by the isomers having (i) pyramidal geometry, (ii) conventional five membered ring systems, (iii) multiple rings shared across their edges and (iv) tetrahedrane structures with the ring strain released through bridging. The low energy isomers are found to be those with (i) divalent silicons, (ii) 3c-2e bonds and delocalization, (iv) sharing through Si-Si linkage between the rings and (v) two silicon atoms meta to each other in the ring.
Item Type: | Article |
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Source: | Copyright of this article belongs to National Institute of Science Communication and Information Resources. |
ID Code: | 82704 |
Deposited On: | 14 Feb 2012 11:45 |
Last Modified: | 14 Feb 2012 11:45 |
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