Theoretical investigations of the equol molecule: semi-empirical and density functional theory calculations

Erkoc, F; Yilmazer, M; Erkoc, ŞAKİR

doi:10.1016/j.theochem.2004.09.039

Theoretical investigations of the equol molecule: semi-empirical and density functional theory calculations

Atıf İçin Kopyala

Erkoc F., Yilmazer M., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.713, ss.37-42, 2005 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 713
Basım Tarihi: 2005
Doi Numarası: 10.1016/j.theochem.2004.09.039
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.37-42
Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

The structural and electronic properties of the equol molecule, an estrogenic isoflavone. have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital and density functional theory calculations. The geometry of the system has been optimized at the level of AMI method and the electronic properties have been calculated at the level of B3LYP functional. (C) 2004 Elsevier B.V. All rights reserved.