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

Date

2004-05-14

Author

Türker, Burhan Lemi

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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.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62372

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.02.028

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Charged models for the MoFe cofactor of a nitrogenase system - a PM3 study,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 73–78, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62372.