Conformational analysis of oxidized vitamin-C

Viktoria V. Kónya, Peter G. Meszaros, Bela Viskolcz, Imre G. Csizmadia

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The oxidized form of vitamin-C has the same side chain as the reduced form of vitamin-C. The side orientation is governed by the torsional angles of the carbon skeleton involving two C-C dihedral angles denoted by Φ and Ψ. The relaxed potential energy surface (PES) were generated at the RHF/3-21G level of theory. Ab inito conformational studies were carried out on all the local and global minima of PES at the MP2/6-311G(d,p) level of theory. The conformational and energetic consequences of these findings are discussed in terms of the mechanism of oxidation.

Original languageEnglish
Pages (from-to)397-400
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Keywords

  • Ab initio
  • Ascorbic acid
  • Potential energy surface
  • Structure of oxidized Vitamin C

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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