Vitamin E models. Conformational analysis and stereochemistry of tetralin, chroman, thiochroman and selenochroman

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. (C) 2002 Elsevier...

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Bibliographic Details
Main Authors: Setiadi David H.
Chasse Gregory Adam
Torday László
Varró András
Papp Gyula
Format: Article
Published: 2002
Series:JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM 594 No. 3
Subjects:
doi:10.1016/S0166-1280(02)00299-3

mtmt:1132558
Online Access:http://publicatio.bibl.u-szeged.hu/28637
Description
Summary: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. (C) 2002 Elsevier Science B.V. All rights reserved.
Physical Description:161-172
ISSN:0166-1280