SEMIEMPIRICAL AND AB-INITIO STUDY OF THE STRUCTURE OF THE ALUMOPHENYLSILOXANE COMPLEX AND ITS FRAGMENTS

Authors
NEMUKHIN AV KOLESNIKOV IM VINOKUROV VA
Citation
Av. Nemukhin et al., SEMIEMPIRICAL AND AB-INITIO STUDY OF THE STRUCTURE OF THE ALUMOPHENYLSILOXANE COMPLEX AND ITS FRAGMENTS, Journal of structural chemistry, 36(3), 1995, pp. 373-379
Citations number
20
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Physical
Journal title
Journal of structural chemistry → ACNP
ISSN journal
00224766
Volume
36
Issue
3
Year of publication
1995
Pages
373 - 379
Database
ISI
SICI code
0022-4766(1995)36:3<373:SAASOT>2.0.ZU;2-O
Abstract
The structures, spectra, and electron density distributions of the alu mophenylsiloxane (APS) complex and its fragments have been calculated using semiempirical (AM1) and ab initio (SCF/3-21G and SCF/6-31G) qua ntum chemical approximations. It has been shown that the local propert ies of the central fragment of alumophenylsiloxane, which is a slightl y distorted tetrahedron AlO4, are described with the (LiO)(2)AlOBe(OH) cluster.