The self-assembly of [Cu(II)(dien)(H(2)O)(2)](2+) and [W(V)(CN)(8)](3-) in aqueous solution leads to the formation (H(3)O){[Cu(II)(dien)](4)[W(V)(CN)(8)]}[W(V)(CN)(8)](2)·6.5H(2)O (1). The crystal structure of 1 consists of an unprecedented {[Cu(II)(dien)](4)[W(V)(CN)(8)]}(5+)(∞) chain of (2,8) topology, nonbridging [W(CN)(8)](3-) anions, and crystallization water molecules. The analysis of mag...

Detailed electronic structures of Zn(II) and Cu(II) clusters from metallothioneins (MT) have been obtained using density functional theory (DFT), in order to investigate how oxidative stress-caused Cu(II) intermediates affect Zn-binding to MT and cooperatively lead to Cu(I)MT. The inferred accuracy is ∼0.02-0.03 Å for metal-thiolate bond lengths for the models that are the most realistic MT mod...

Here we describe a new approach for the generation of heme-peroxo-Cu compounds, using a "naked" complex synthon, [(F8)Fe(III)-(O2(2-))-Cu(II)(MeTHF)3](+) (MeTHF = 2-methyltetrahydrofuran; F8 = tetrakis(2,6-difluorophenyl)porphyrinate). Addition of varying ligands (L) for Cu allows the generation and spectroscopic characterization of a family of high- and low-spin Fe(III)-(O2(2-))-Cu(II)(L) comp...

We studied the reduction of CuO(111) surface using density functional theory (DFT) with the generalized gradient approximation corrected for on-site Coulomb interactions (GGA + U) and screened hybrid DFT (HSE06 functional). The surface reduction process by oxygen vacancy formation and H2 adsorption on the CuO(111) surface is investigated as two different reduction mechanisms. It is found that b...

A Cu-mediated preparation of 2-substitiuted pyrazolo[1,5-a]pyridines from N-benzoylpyridinium imides and terminal alkynes is described using stoichiometric Cu(OAc)2 as both the mediator and the oxidant. Extensive DFT calculations suggest a Cu(III) intermediate via disproportionation of Cu(II).

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...

Fig. S1 shows the cluster models that were employed for the DFT calculations of formation energies for defects at different configurational sites of the MgO (100) surface and in MgO bulk. All the clusters are embedded in a periodic array of point charges at the optimized PBE (pbc) cell parameter. For the surface models the positions of the point charges coincide with the coordinates of a relaxe...

in this study, the recycling possibility of residual oil fly ash (rofa) towards preparing activated carbon and its application in environmental remediation through adsorbing cu (ii) and pb (ii) ions from aqueous solutions were investigated. activated carbons were prepared using two different physical activation methods such as under steam flow at 950 0c, and combined steam and co2 flow at 850 0...

We have studied the adsorption state and the hydrogenation process of formate on clean and Zn-deposited Cu(111) surfaces by using DFT-GGA-pseudopotential calculations. After the deposition of Zn on the Cu(111) surface, the Zn atom is substitutionally adsorbed in the first layer of the Cu surface and Cu-Zn surface alloys are formed which is in agreement with experimental results. However, our ca...