Electronic Structure of an [FeFe] Hydrogenase Model Complex in Solution Revealed by X-ray Absorption Spectroscopy Using Narrow-Band Emission Detection.

High-resolution X-ray absorption spectroscopy with narrow-band X-ray emission detection, supported by density functional theory calculations (XAES-DFT), was used to study a model complex, ([Fe(μ-adt)(CO)(PMe)] (1, adt = S-CH-(NCHPh)-CH-S), of the [FeFe] hydrogenase active site. For 1 in powder mater...

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Publicado en:	Journal of the American Chemical Society Vol. 134; no. 34; pp. 14142 - 14158
Autores principales:	Leidel, Nils, Chernev, Petko, Havelius, Kajsa G. V., Schwartz, Lennart, Ott, Sascha, Haumann, Michael
Formato:	Artículo
Publicado:	American Chemical Society 8/29/2012
Materias:	Quantum chemistry Density functionals Solution (Chemistry) Hydrogen-ion concentration Molecular orbitals Chemical inhibitors Molecular structure
Acceso en línea:	Ver este registro en EBSCOhost