PM3 study on a model for hydrogenases of dinuclear iron-only

Date

2003-11-17

Author

Türker, Burhan Lemi

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Quantum chemical studies at the level of PM3 (UHF) were performed on neutral as well as + I charged forms of a model which was proposed already in the literature for the core structure of [Fe]-only hydrogenases. The energetics as well as vibrational spectra of the structures were obtained and discussed on theoretical grounds.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62353

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2003.08.066

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “PM3 study on a model for hydrogenases of dinuclear iron-only,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 79–85, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62353.