The spontaneous oxidation of an amine group to an imine has been observed experimentally in an octa-aza macrocyclic dinucleating ligand LH(4) coordinated to Cu(II). The reaction is bimolecular and spontaneous in which amine groups of one macrocycle are oxidised and the Cu(II) centres of a second macrocyclic complex are reduced. No additional oxidating or external base agents are required. DFT c...

Density functional theory (DFT) calculations with localized as well as plane-wave basis functions are performed for the recently reported dicopper thiolate species Cu2 (NGuaS)2 Cl2 [NGuaS = 2-(1,1,3,3-tetramethylguanidino) benzenethiolate, C11 H16 N3 S] and its bromo derivative [Neuba et al., Angew. Chem. Int. Ed. 2012, 51, 1714.]. For both hybrid and semilocal functionals, the neutral complexe...

Rice straw/magnetic nanocomposites (RS/Fe3O4-NCs) were prepared via co-precipitation method for removal of Pb(II) and Cu(II) from aqueous solutions. Response surface methodology (RSM) was utilized to find the optimum conditions for removal of ions. The effects of three independent variables including initial ion concentration, removal time, and adsorbent dosage were investigated on the maximum ...

and theoretical study of a Mn(III)-Cu(II) dimer containing a Jahn-Teller compressed Mn ion' Dalton Transactions, vol 42, no. 1, pp. 207-216. General rights Copyright for the publications made accessible via the Edinburgh Research Explorer is retained by the author(s) and / or other copyright owners and it is a condition of accessing these publications that users recognise and abide by the legal...

We have here synthesized new chiral Schiff base Ni(II), Cu(II), Zn(II) complexes (Ni, Cu, Zn) and hybrid materials with azobenzene (AZ) in polymethyl methacrylate (PMMA). Linearly polarized UV light irradiation of these hybrid materials slightly increased their optical anisotropy of AZ as well as the complexes, which were measured with polarized IR and UV-Vis spectra and discussed based on TD-D...

15 halo (I≥1/2) complexes of Ti (III), V (IV) and Cu (II) each possessing one unpaired electron were studied using DFT implemented in ADF.2010.02. A ten , NQCC and η parameters of metal ions and ligands were obtained from ESR/EPR program while their s and δ parameters were given by NMR/EPR program after optimization of complexes. Ligands having same values of these 5 parameters were spatially e...

Micro-nano structured Cu-Co was in situ fabricated on the surface of a gold electrode via electrochemical reduction of CuCl2 and Co(NO3)2. It is shown that the shape of the particles can be controlled by variation of deposition current, deposition time, pH value and the ratio of Cu(II) and Co(II) ions. If prepared under current of -200 μA in 0.1 M, pH 4.0 acetate buffer solution, the film posse...

2,2'-Bipyridine-ligated copper complexes, in combination with TEMPO (2,2,6,6-tetramethylpiperidine-N-oxyl), are highly effective catalysts for aerobic alcohol oxidation. Considerable uncertainty and debate exist over the mechanism of alcohol oxidation mediated by Cu(II) and TEMPO. Here, we report experimental and density functional theory (DFT) computational studies that distinguish among numer...