Hydration study of both Cu and Cu cations in variable water environment was performed using the DFT method. After optimization using B3PW91 functional, stabilization energies with and without ligand repulsion were calculated using B3LYP functional. It was found that optimal Cu coordination involves two directly bonded solvent molecules while Cu cation prefers 4 (or 5) coordinated waters in the ...

The reactivity of the Cu(II) complex N,N’-bis(pyridin-2-ylmethylene)propane-1,3-diamine (py2pn), [Cu(py2pn)(ClO4)2], toward O2.− and H2O2 has been examined. reacts with fast second order kinetics, kMcF=4.05×106 M−1 s−1, employing Cu(II)/Cu(I) couple proved by spectroscopic detection reduced form at low temperature. At −40 °C in DMF, reaction H2O2/Et3N yields an stable end-on Cu(II)-hydroperoxid...

2-amino-n-benzthioazolyl benzamide (abtb) was synthesized, characterized and used for thefabrication of a potentiometric sensor for cu2+ metal ions. the electrode exhibits linear response to cu(ii) over a wide concentration range (4.79×10 -8 – 1.85×10 -1 m) with nernstian slope of 30 ± 1.5 mvper decade. the electrode can be used in the ph range from 2 to 9. it has a fast response time of about1...

Density functional theory (DFT) including van der Waals weak interaction in conjunction with the so called rotational invariant DFT+U, where U is Hubbard of iron site, used to show that fluorinated spin crossover Fe(phen)2(NCS)2 molecule whether gas phase or adsorbed on Cu(001) surface switches from original low state high state. The calculated minimal energy path by means both nudged elastic b...

In this study, a potentiometric titration was performed to investigate the surface acid–base properties of Pseudomonas pseudoalcaligenes isolated from activated sludge. Batch sorption as a function of pH was performed to explain the sorption behaviour of Cu(II) and Pb(II) ions onto the bacterial surface. The surface complexation approach in the frame of constant capacitance model was applied to...

In this study, we use density functional theory (DFT) to investigate the surface co-adsorption of glycine with water on Cu{110}. Our results show that, under UHV conditions and for a wide range of temperatures, a pure glycine monolayer is more stable than either mixed gly-water phases or pure water (ice) monolayers, but for a high water pressure half-dissociated water layers can appear on the s...

The synthesis of ligand L(T)H8, based on a thiophene framework containing two bis(aminomethyldiphosphonate) functions in the ortho position to the central sulfur atom, is described, together with the characterization of the intermediate compounds. The physico-chemical properties of the ligand were first studied by means of potentiometry and UV-Vis absorption spectrophotometric titrations to det...

We study orbital and spin-orbit proximity effects in graphene adsorbed to the Cu(111) surface by means of density functional theory (DFT). The proximity effects are caused mainly by the hybridization of graphene π and copper d orbitals. Our electronic structure calculations agree well with the experimentally observed features. We carry out a graphene-Cu(111) distance dependent study to obtain p...

A single-use electrochemical sensor using ionic liquid mediated hollow fiber-graphite working electrode was fabricated for the first time. The screening tool was developed by coupling this electrode with differential pulse voltammetry (DPV) for in-situ pre-concentration and determination of Zn(II) and Cu(II). In our plot, porous polypropylene hollow fiber membrane divided into pieces of 2 cm, t...

Interactions between sinefungin and copper(II) ions were investigated. Stoichiometry and stability constants of the metal-free system and two mononuclear complexes present in solution were determined on the basis of potentiometric data analysis. The results were compared to the Cu(II)-ornithine system due to structural similarities between both molecules. Combined spectroscopic and theoretical ...