Charged models for the MoFe cofactor of a nitrogenase system - a PM3 study
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.676, ss.73-78, 2004 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 676
- Basım Tarihi: 2004
- Doi Numarası: 10.1016/j.theochem.2004.02.028
- Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.73-78
- Orta Doğu Teknik Üniversitesi Adresli: Hayır
Özet
Charged models (-/+1) for MoFe cofactor of a nitrogenase system have been considered for PM3 (RHF) type semiempirical quantum chemical calculations. The stabilities of the models were calculated and it was found that negatively charged model is more stable and more exothermic than the positively charged one. The calculated vibrational spectra and some quantum chemical data are presented for the models. (C) 2004 Elsevier B.V. All rights reserved.