Ab initio conformational analysis of flavone and related compounds

A. Mantas, E. Deretey, F. H. Ferretti, M. Estrada, I. G. Csizmadia

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19 Citations (Scopus)

Abstract

Conformational analysis is performed on flavone (2-phenyl-4-H- benzopyran-4-one) and three other related compounds 2-phenyl pyranone, beta- phenyl naphthalene and biphenyl using quantum chemical calculations. For each compound, the rotation of the phenyl group with respect to the rest of the molecule is studied, and conclusions are drawn concerning the relationship of flavone and the other three molecules. (C) 2000 Elsevier science B.V.

Original languageEnglish
Pages (from-to)77-103
Number of pages27
JournalJournal of Molecular Structure: THEOCHEM
Volume504
Issue number1-3
DOIs
Publication statusPublished - Jun 12 2000

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Keywords

  • 2-Phenyl pyranone
  • Ab initio conformational analysis
  • Antioxidant
  • Beta-phenyl naphthalene
  • Biphenyl
  • Flavone
  • Free radical

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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