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

D. H. Setiadi, G. A. Chass, L. L. Torday, A. Varro, J. Gy Papp, I. G. Csizmadia

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Abstract

The molecular conformations of shortened molecular models of vitamin E (tocopherol and tocotrienol) and their sulfur and selenimn 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 ∼ Se > S. On the basis of the present structural results it seems that the seleno-congener of vitamin E is a distinct possibility.

Original languageEnglish
Pages (from-to)609-618
Number of pages10
JournalEuropean Physical Journal D
Volume20
Issue number3
DOIs
Publication statusPublished - Sep 1 2002

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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