Density Functional Theory Calculations on the Mononuclear Non-Heme Iron Active Site of Hmd Hydrogenase: Role of the Internal Ligands in Tuning External Ligand Binding and Driving H Heterolysis.
DFT calculations on active-site models of the non-heme Fe site of Hmd hydrogenase are reported. Binding of several biologically relevant ligands (e.g., CN, Ca, H, H, and O) to the active site of Hmd was investigated using a method that reproduced the geometric and vibrational properties of the resti...
| Publicado en: | Journal of the American Chemical Society Vol. 132; no. 39; pp. 13892 - 13902 |
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| Formato: | Artículo |
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American Chemical Society
10/6/2010
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| Acceso en línea: | Ver este registro en EBSCOhost |