ELECTRONIC AND STRUCTURAL-PROPERTIES OF CHOLESTERYL ACETATES

Citation
Fh. Reguig et al., ELECTRONIC AND STRUCTURAL-PROPERTIES OF CHOLESTERYL ACETATES, Computational materials science, 9(3-4), 1998, pp. 403-410
Citations number
5
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Material Science
ISSN journal
0927-0256
Volume
9
Issue
3-4
Year of publication
1998
Pages
403 - 410
Database
ISI
SICI code
0927-0256(1998)9:3-4<403:EASOCA>2.0.ZU;2-M
Abstract
Electronic and structural properties of the cholesteryl acetate are in vestigated using semi-empirical quantum calculation. In the present ar ticle we perform an energy minimization through series of different co nfigurations and a particular attention is given to the steroid ring s tructures. Different orientations and directions for the acetyl and th e iso-octyl groups are observed for the suggested configurations. A co mparison between calculated and experimental data show that the method not often used for large molecules is reliable and yields to values o f bond lengths and bond angles close to those obtained by neutron diff raction at low temperature. (C) 1998 Elsevier Science B.V.