Charged models for the MoFe cofactor of a nitrogenase system - a PM3 study

Turker, L

doi:10.1016/j.theochem.2004.02.028

Charged models for the MoFe cofactor of a nitrogenase system - a PM3 study

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Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.676, pp.73-78, 2004 (SCI-Expanded)

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.