Studies of electronic structures of 1,1?-disubstituted silaoxacyclohexa-3,5-dienes

Autor: T. L. Krasnova, E. A. Chernyshev, N. V. Alekseev
Rok vydání: 1995
Předmět:
Zdroj: Russian Chemical Bulletin. 44:1837-1840
ISSN: 1573-9171
1066-5285
Popis: Spatial and electronic structures of 1,1′-disubstituted silaoxacyclohexa-3,5-dienes have been calculated using the AMPAC and HYPERCHEM 3.0 program packages. Interatomic distances, bond angles, torsion angles, atomic charges, electron densities, bond orders, parameters of localized molecular Orbitals,etc. have been determined. Based on data obtained, it has been concluded that the -R'SiO-fragment in these molecules is a saturated structural linkage, which exhibits an inductive effect on the diene system; however, the linkage does not interact with the diene system by the mesomeric (resonance) mechanism.
Databáze: OpenAIRE