A previously reported density-functional-theory-based model of NO decomposition in Cu-exchanged zeolites (Schneider, W. F.; et al. J. Phys. Chem. B 1997, 101, 4353) is extended to consider more generally the Cu-zeolite catalyzed chemistry of nitrogen oxides. The catalyst active site is considered to be an isolated, zeolite (Z)-bound Cu ion, which can exist in either a reduced (Z--Cu(I)) or an o...

Atomic volumes, magnetic moments, mixing energies, and the elastic properties of bcc Fe1−xCux solid solutions are studied by ab initio calculations based on the cluster expansion framework. For the calculation of concentration-dependent elastic moduli in disordered solid solutions, we introduce a generalization of the cluster expansion technique that is designed to handle tensorial quantities i...

Copper abundances are presented for 40 red-giant members of the massive Galactic globular cluster ω Centauri, as well as 15 red-giant members of the globular clusters NGC288, NGC362, NGC3201, NGC6752, and M4 (NGC6121). The spectra are of relatively high spectral-resolution and signal-to-noise. Using these abundances, plus published literature values for field stars, the abundance trends of [Cu/...

Adsorption of 4-imidazolemethanol (ImMeOH) on a copper electrode has been investigated by in situ isotope-edited (H/D and (63)Cu/(65)Cu) surface enhanced Raman spectroscopy (SERS) in aqueous solutions at physiological pH (7.0) in a potential window from -0.500 to -1.100 V. Theoretical modeling by DFT calculations at the B3LYP/6-311++G(d,p) level for light atoms and LANL2DZ with ECP for copper a...

Acetyl coenzyme A synthase/carbon monoxide dehydrogenase (ACS/CODH) is a bifunctional enzyme present in a number of anaerobic bacteria. The enzyme catalyzes two separate reactions namely, the reduction of atmospheric CO2 to CO (CODH activity at the C-cluster) and the synthesis of acetyl coenzyme A (ACS activity at the A-cluster) from CO, CH3 from a corrinoid iron-sulfur protein, and the thiol c...

The thioether-functionalized aminosilanes Me2Si(NH-C6H4-2-SR)2 (R=Ph, Me) were lithiated with n-BuLi and subsequently allowed to react CuCl in the presence of PMe3. In case Me2Si(NH-C6H4-2-SPh)2, dinuclear complex [Cu2{Me2Si(NC6H4-2-SPh)2}(PMe3)2] was isolated. copper atoms adopt a distorted trigonal-planar coordination (Cu−N: 191.2(2) pm, Cu−P: 216.3(1) Cu−S: 244.4(1) pm). reaction Li2Me2Si(N-...

A simple and straightforward synthesis of a new linear trinuclear Cu(I) cluster with polyphosphine ligands is presented. The reaction of this pre-organized Cu3 precursor with En ligand complexes (E = P, As; n = 2, 5) affords discrete complexes exhibiting end-on η(1)-coordination of the E2 ligands or one-dimensional coordination polymers featuring σ-1,3-bridging E5 rings, respectively.

Phenylpropynyl-functionalized imidazolium salts, as well as their gold complexes, were prepared in excellent yields affording suitable starting materials for metal cluster synthesis. The reactions of these gold complexes with coinage metal phenylacetylides [M(CCPh)](x) (M = Cu, Ag) resulted in the formation of novel heterometallic hexanuclear clusters which exhibit mixed metallophillic interact...

We report the 98% assignment of the apo-form of an orange protein, containing a novel Mo-Cu cluster isolated from Desulfovibrio gigas. This protein presents a region where backbone amide protons exchange fast with bulk solvent becoming undetectable. These residues were assigned using 13C-detection experiments.

Multicopper oxidases (MCOs) catalyze the 4e(-) reduction of O(2) to H(2)O. The reaction of the fully reduced enzyme with O(2) generates the native intermediate (NI), which undergoes a slow decay to the resting enzyme in the absence of substrate. NI is a fully oxidized form, but its spectral features are very different from those of the resting form (also fully oxidized), because the type 2 and ...