Vitamin E models - The effect of heteroatom substitution in 2-ethyl-2-methyl chroman and 2-ethyl-2-methyl-6-hydroxychroman

The molecular conformations of shortened molecular models of vitamin E (tocopherol and tocotrienol) and their sulfur and selenium congeners were studied computationally at the DFT level of theory [B3LYP/6-31G(d)]. The sequence of stabilization by the various heteroatoms was found to be the following...

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Bibliographic Details
Main Authors: Setiadi D.H
Chasse Gregory Adam
Torday László
Varró András
Papp Gyula
Csizmadia Imre Gyula
Format: Article
Published: 2002
Series:EUROPEAN PHYSICAL JOURNAL D 20 No. 3
Subjects:
doi:10.1140/epjd/e2002-00163-6

mtmt:1132557
Online Access:http://publicatio.bibl.u-szeged.hu/28636
Description
Summary:The molecular conformations of shortened molecular models of vitamin E (tocopherol and tocotrienol) and their sulfur and selenium congeners were studied computationally at the DFT level of theory [B3LYP/6-31G(d)]. The sequence of stabilization by the various heteroatoms was found to be the following: O similar to Se > S. On the basis of the present structural results it seems that the seleno-congener of vitamin E is a distinct possibility.
Physical Description:609-618
ISSN:1434-6060