Theoretical investigation of flavonoids naringenin and genistein

Erkoc F., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.583, pp.163-167, 2002 (SCI-Expanded) identifier identifier


The structural and electronic properties of the flavonoids naringenin (NG) and genistein (GS) have been investigated theoretically by performing semi-empirical and ab initio molecular orbital theory calculations. The geometry of the systems have been optimized considering the semi-empirical molecular orbital theory at the level of AM I, and the electronic properties of the systems have been calculated by ab initio RHF including full MP2 correlation correction in their ground state. (C) 2002 Elsevier Science B.V. All rights reserved.