| Autor: |
Glukhovtsev, M., Simkin, B., Minkin, V., Kirienkova, T. |
| Zdroj: |
Theoretical & Experimental Chemistry; Jul1987, Vol. 23 Issue 4, p387-393, 7p |
| Abstrakt: |
The structure and valence isomerizations of perdehydrotetrasilacyclobutadiene (Si) are discussed on the basis of concepts of cyclic π and σconjugation. Calculations by the MINDO/3 and MNDO methods established two types of geometric configurations with D symmetry for both the singlet and triplet states of perdehydrotetrasilacyclobutadiene, differing in inversion of the HOMO and LUMO. Neither D configuration of the singlet state corresponds to minima on the potential energy surface, and these configurations are distorted, one toward a rectangular structure with D symmetry with alternation of bond lengths in the ring, and the other toward a rhombic bicyclic structure with D symmetry. The latter structure corresponds to the global minimum on the potential energy surface of the Si. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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