Journal article
Vitamin E models. Conformational analysis and stereochemistry of tetralin, chroman, thiochroman and selenochroman
Abstract
Tetralin, chroman as well as its' S and Se containing congeners were subjected to ab initio (RHF/3-21G and RHF/6-31G(d)) and DFT (B3LYP/6-31G(d)) computation. Molecular geometries and the activation energies for ring inversions were determined with full geometry optimizations.
Authors
Setiadi DH; Chass GA; Torday LL; Varro A; Papp JG
Journal
Computational and Theoretical Chemistry, Vol. 594, No. 3, pp. 161–172
Publisher
Elsevier
Publication Date
10 2002
DOI
10.1016/s0166-1280(02)00299-3
ISSN
2210-271X