Semiempirical studies of the electronic structure of iron-sulfur proteins model compounds

Karacan M. S.

CANADIAN JOURNAL OF ANALYTICAL SCIENCES AND SPECTROSCOPY, cilt.52, sa.1, ss.25-31, 2007 (SCI-Expanded) identifier identifier

  • 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.