Semiempirical studies of the electronic structure of iron-sulfur proteins model compounds
CANADIAN JOURNAL OF ANALYTICAL SCIENCES AND SPECTROSCOPY, cilt.52, sa.1, ss.25-31, 2007 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 52 Sayı: 1
- Basım Tarihi: 2007
- Dergi Adı: CANADIAN JOURNAL OF ANALYTICAL SCIENCES AND SPECTROSCOPY
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.25-31
- Gazi Üniversitesi Adresli: Evet
Özet
Molecular modeling and assignment of electronic absorption spectra of mononuclear [Fe(S-2-o-xyl)(2)](2-) and two binuclear [Fe-2(S-2-o-xyl)(3)](2-) isomers were performed by semi-empirical calculations. The comparisons with the available experimental data confirmed the reliability of the semi-empirical ZINDO/S method in predicting the electronic absorption properties of these synthetic model complexes. Calculations with ZINDO/1 have also shown that the syn- binuclear ion is more stable than the anti-Fe 2(S-2-o-xyl)(3)](2-) ion.