Conference
Exploratory study on the full conformation space of α-tocopherol and its selected congeners
Abstract
Preliminary results for a full and comprehensive study of the tocopherol family of compounds. Previous studies have allowed for the full modelling of α-tocopherol as well as its S and Se containing congeners to be subjected to ab initio [RHF/3-21G and RHF/6-31G(d)] and DFT [B3LYP/6-31G(d)] computation. Molecular geometries with full optimized total energies were determined. Initial discussion for trends of the side-chain, which has included …
Authors
Setiadi DH; Chass GA; Koo JCP; Penke B; Csizmadia IG
Volume
666
Pagination
pp. 439-443
Publisher
Elsevier
Publication Date
December 2003
DOI
10.1016/j.theochem.2003.08.051
Conference proceedings
Computational and Theoretical Chemistry
ISSN
2210-271X