| Autor: |
Glukhovtsev, M. N., Simkin, B. Ya., Minkin, V. I., Kirienkova, T. V. |
| Zdroj: |
Theoretical and Experimental Chemistry; July 1988, Vol. 23 Issue: 4 p387-393, 7p |
| Abstrakt: |
The structure and valence isomerizations of perdehydrotetrasilacyclobutadiene (Si4) are discussed on the basis of concepts of cyclic p- and s-conjugation. Calculations by the MINDO/3 and MNDO methods established two types of geometric configurations with D4h symmetry for both the singlet and triplet states of perdehydrotetrasilacyclobutadiene, differing in inversion of the HOMO and LUMO. Neither D4h configuration of the singlet state corresponds to minima on the potential energy surface, and these configurations are distorted, one toward a rectangular structure with D2h symmetry with alternation of bond lengths in the ring, and the other toward a rhombic bicyclic structure with D2h symmetry. The latter structure corresponds to the global minimum on the potential energy surface of the Si4. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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