The complex between hydrogenase-maturation proteins HypC and HypD is an intermediate in the supply of cyanide to the active site iron of [NiFe]-hydrogenases
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The reaction of the anticancer compound (eta(6)-benzene)Ru(en)(OH2) (1) toward the nucleobases guanine, adenine, and cytosine is studied computationally using DFT/BP86 calculations. The aqua leaving group of such compounds is known to undergo ligand ...
[Fe]-hydrogenase has a single iron-containing active site that features an acylmethylpyridinol ligand. This unique ligand environment had yet to be reproduced in synthetic models; however the synthesis and reactivity of a new class of small molecule mimics ...
The characteristics of the binding reaction of surfactant-cobalt(III) complex, cis-[Co(phen)(2)(C14H29NH2)]Cl-2 center dot 3H(2)O (phen =1,10-phenanthroline, C14H29NH2 = tetradecylamine) with human serum albumin (HSA) were studied by fluorescence and UV-vi ...
The synthesis, structure, and reactivity of a five-coordinate model complex of [Fe]-hydrogenase are described. The work suggests that the iron center in [Fe]-hydrogenases could be five-coordinate in the resting state. ...
We show here that by combining tailored approaches based on ultrafast (60 kHz) MAS on the Co-II-replaced catalytic domain of matrix metalloproteinase 12 (CoMMP-12) we can observe and assign, in a highly paramagnetic protein in the solid state, C-13 and eve ...
We study the ligand-field splittings and magnetic properties of three Er-III single-ion magnets which differ in the peripheral ligand sphere but exhibit similar first coordination spheres by inelastic neutron scattering (INS) and SQUID magnetometry. The IN ...
The air-free reaction between FeCl2 and H4dobdc (dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate) in a mixt. of N,N-dimethylformamide (DMF) and methanol affords Fe2(dobdc)·4DMF, a metal-org. framework adopting the MOF-74 (or CPO-27) structure type. The deso ...
Enzymic haem and non-haem high-valent iron-oxo species are known to activate strong C-H bonds, yet duplicating this reactivity in a synthetic system remains a formidable challenge. Although instability of the terminal iron-oxo moiety is perhaps the foremos ...
[Fe]-hydrogenase, one of three types of hydrogenases, activates molecular hydrogen. Here, using DFT computations, we examine the electronic elements governing the binding of small ligands to a recently synthesized [Fe]-hydrogenase biomimic. Computed reacti ...
The ligand-field (LF) transition energies of the Co(NH3)(6)(3+) ion have been computed with multiconfiguration quasidegenerate second-order perturbation theory (MCQDPT2). The water solvent was treated with the polarizable continuum model (PCM), and the env ...