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

David H. Setiadi, Gregory A. Chass, Ladislaus L. Torday, Andras Varro, Julius G. Papp

Research output: Contribution to journalArticle

13 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)161-172
Number of pages12
JournalJournal of Molecular Structure: THEOCHEM
Volume594
Issue number3
DOIs
Publication statusPublished - Oct 18 2002

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Keywords

  • HF and DFT computations
  • Molecular structure
  • Ring inversion
  • Tocopherol models
  • Tocotrienol models
  • Vitamin E as an antioxidant

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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