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:	Crystallography chemistry.chemical_compound Molecular geometry Diene Chemistry Computational chemistry General Chemistry Localized molecular orbitals Electronic structure AMPAC Inductive effect Quantum chemistry Bond order
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
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ad492765632d0c5a2959c09efd65e694 https://doi.org/10.1007/bf00707206 Zobrazit plný text záznamu Full text from SpringerLink