Charged models for the MoFe cofactor of a nitrogenase system - a PM3 study
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.676, pp.73-78, 2004 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 676
- Publication Date: 2004
- Doi Number: 10.1016/j.theochem.2004.02.028
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.73-78
- Middle East Technical University Affiliated: No
Abstract
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.