"ANTI-HALOGEN" BONDS AS A FACTOR DETERMINING THE TETRAHEDRAL STRUCTURE OF COPPER IN ITS COMPLEXES WITH (5Z, 5'Z)-2,2'- (ETHANE-1,2-DIYLDISULFANYLDIYL)BIS(5-(2-PYRIDYLMETHYLENE)-3-ALLYL-3,5-DIHYDRO- 4H-IMIDAZOLE-4-ONE)

Analysis of the valence angles of the Si and carbon atoms of the C-S bond in the obtained complexes of CiVg2 c (5Z, 5'Z)-2,2’-(ethane-1,2-diyldisulfanyldiyl)bis(5-(2-pyridylmethylene)-3-allyl-3,5-dihydro-4Нimidazole-4-one) unambiguously indicates the determinant effect of the non-valent interactions of the electron density centroids of the NEP of bromine atoms and sulfur atoms, leading to a change in the plane structure of Cu(II) towards tetrahedral with a likely change in the magnetochemical properties of the copper atom, and the angle of rotation of the planes is almost 900. This interaction is the opposite of what is commonly called a halogen bond. In this case, it is an "anti-halogen" bond.

Bis(2-methylpyridinium) tetrachloridocuprate(II): synthesis, structure and Hirshfeld surface analysis

The title compound, (C6H8N)2[CuCl4], crystallizes in the monoclinic space group I2/c. The coordination around the copper atom is a distorted tetrahedron. The 2-methylpyridinium ion (C6H8N+) interacts with the tetrachlorocuprate anion through N—H...Cl and C—H(phenyl)...Cl contacts, forming a hydrogen-bonded layer-like structure. The supramolecular structure is further stabilized by C—H(methyl)...Cl interactions between the layers.

Weakly Hydrated Anion Exchangers Doped with Cu2O and Cu0 Particles—Thermogravimetric Studies

Hybrid ion exchangers (HIXs) containing fine Cu2O and Cu0 particles were subjected to thermal analysis in order to determine their hygroscopic water content (with regard to their anomalously low porosity) and to determine the effect of the oxidation state of the copper atom in the deposit on the thermal properties of composite materials. Commercially available anion exchangers, Amberlite IRA 900Cl (macroreticular, M) and Amberlite IRA 402OH (gel-like, G), were used as supporting materials. M/Cu2O, G/Cu2O, M/Cu and G/Cu, containing 4.3–8.4 wt% Cu, were subjected to thermal analysis under respectively air and N2. TG/DTG curves revealed that dry M/Cu and G/Cu contained as little as 7.2% and 4.3% hygroscopic water, while M/Cu2O and G/Cu2O contained respectively 10.6% and 9.4% (Cu0 was a stronger water repellent than Cu2O). The oxidation state of the copper atom in the deposit was found to affect the amount of the forming char, and also Cu0 was found to contribute to the formation of more char than in the pyrolysis of the pure resin (the anion exchanger with no copper deposit). Under air the two kinds of particles transformed into CuO, while under N2 metallic copper and char (from the resin phase) made up the solid residue. This means that in the pyrolysis of the HIXs the inorganic phase participated in char formation and it also transformed itself (undergoing reduction when possible). The above findings provide a basis for in-depth research aimed at the innovative use of copper-containing HIXs and at obtaining usable composite materials with a designed (organic-inorganic) composition.

Substitution of copper atoms into defect-rich molybdenum sulfides and their electrocatalytic activity

Colloidal technique was used to synthesize copper atom substituted molybdenum sulfides and used as a catalyst. The derived materials were characterized using several analytical methods and revalidated using DFT calculations.

Density Functional Theory Study of the Adsorption of Metal Adatoms on Graphene

In this study, we investigated the influence of the interaction between graphene and other materials as a basis for controlling the electronic structure of nanocarbon materials. First-principles calculations based on density functional theory (DFT) were performed on the optimized structure, adsorption energies and electronic states when copper and aluminum atoms were placed on graphene. As a result, we found that copper and aluminum are stable at the bridge and the hollow site, respectively. It was found that the adsorption energy of aluminum atom on graphene is larger than that of copper atom. It is considered that the difference in adsorption energy is caused by the difference in the dominant electron orbitals of the copper atom and the aluminum atom.

The influence of copper on the optical band gap of heterometallic iodido antimonates and bismuthates

The electronic situation at the copper atom controls the optical properties in a series of multinary iodido antimonates and bismuthates.

Derivation of Relation between a parameter of Inverse correlation and effective Charge of X-ray absorbing K-Edge of Copper atom in it’s different Compounds

The article gives an overview of the XANES technique contribution to the analysis of multi-component catalysts. The theoretical basis of the technique, the interpretation of the energy position and intensity of XANES features, and the numerical methods developed to interpret XANES data on catalytic systems are described and discussed. XANES in the K-edge of copper in the systems. CuO, Cu(NO3)2, La2CuO4, CuCl2, and CuBr have been investigated and transitions have been assigned to the observed structures. The measurements have been used for calculating the first coordination bond distance in the above systems. It is observed that the values so determined agree fairly well with crystallographic values