Exploratory study on the full conformation space of α-tocopherol and its selected congeners

David H. Setiadi, G. A. Chass, Joseph C P Koo, B. Penke, I. Csizmadia

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Preliminary results for a full and comprehensive study of the tocopherol family of compounds. Previous studies have allowed for the full modelling of α-tocopherol as well as its S and Se containing congeners to be subjected to ab initio [RHF/3-21G and RHF/6-31G(d)] and DFT [B3LYP/6-31G(d)] computation. Molecular geometries with full optimized total energies were determined. Initial discussion for trends of the side-chain, which has included computation of helical tails as well as the effect on ring stabilities is also investigated.

Original languageEnglish
Pages (from-to)439-443
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

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congeners
tocopherol
Tocopherols
Conformations
Discrete Fourier transforms
trends
Geometry
rings
geometry
energy

Keywords

  • Ab inito
  • Congeners
  • Molecular structure
  • Stereo isomers
  • Tocopherol
  • Tocotrienol

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Exploratory study on the full conformation space of α-tocopherol and its selected congeners. / Setiadi, David H.; Chass, G. A.; Koo, Joseph C P; Penke, B.; Csizmadia, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 666-667, 29.12.2003, p. 439-443.

Research output: Contribution to journalArticle

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