Theoretical investigation of flavonoids naringenin and genistein

被引：12

作者：

Erkoç, F

Erkoç, S ^{[1
]}

机构：

[1] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey

[2] Gazi Univ, Dept Biol Educ, TR-06500 Ankara, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 583卷

关键词：

flavonoids; naringenin; genistein; antioxidant; semi-empirical AM1 method; ab initio MP2 method;

D O I：

10.1016/S0166-1280(01)00798-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 [物理化学]; 081704 [应用化学];

摘要：

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.

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页码：163 / 167

页数：5

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