Ab initio conformational analysis of flavone and related compounds

Authors
Mantas, A Deretey, E Ferretti, FH Estrada, M Csizmadia, IG
Citation
A. Mantas et al., Ab initio conformational analysis of flavone and related compounds, J MOL ST-TH, 504, 2000, pp. 77-103
Citations number
14
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
504
Year of publication
2000
Pages
77 - 103
Database
ISI
SICI code
0166-1280(20000612)504:<77:AICAOF>2.0.ZU;2-I
Abstract
Conformational analysis is performed on flavone (2-phenyl-4-H-benzopyran-4- one) and three other related compounds 2-phenyl pyranone, beta-phenyl napht halene 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 flavon e and the other three molecules. (C) 2000 Elsevier Science B.V. All rights reserved.