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, ([Fe2(μ-adt)(CO) 4(PMe3)2] (1, adt = S-CH2-(NCH 2Ph)-CH2-S), of the [FeFe] hydrogenase active site. For 1 in powder material (1powder), in MeCN solution (1′), and in its three protonated states (1H, 1Hy, 1HHy; H