To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...

Conformers of [M(ABC)6] complex have been enumerated on the basis of computational group theory, where M is the central metal, and ABC is the ligand, bound to M through A. Based on the 16 conformers of the M(AB)6 core unit, 7173 conformers have been found for the [M(ABC)6] complex, which are assigned to nine point groups, 1 D3d, 4 D3, 4 S6, 5 C2h, 7 C3, 182 C2, 15 Cs, 23 Ci, and 6932 C1.

This study examines the binding and chemical stability of the platinum hexahalides K2PtCl6, K2PtBr6 and K2PtI6 when soaked into pre-grown hen egg-white lysozyme (HEWL) crystals as the protein host. Direct comparison of the iodo complex with the chloro and bromo complexes shows that the iodo complex is partly chemically transformed to a square-planar PtI3 complex bound to the N(δ) atom of His15,...

A new two-dimensional manganese(II) coordination polymer, [Mn(μ-DEP)(μ-Cl)(H2O)2]n (1) (DEP is diethyl phosphate), was prepared from the reaction of MnCl2.4H2O and TEP (TEP is triethyl phosphate) ligand in mixture of H2O/CH3OH (1:10) at 40 °C. Suitable crystals of this complex for crystal structure determination were obtained by slow evaporation of the produced colorless solution at room temper...

To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...

the copper(ii) complex [cu(pic)2]·2h2o was synthesized with 2-picolinic acid (hpic) and copper acetate as reactants by room temperature solid-solid reaction. the composition and structure of the complex was characterized by elemental analyses, single crystal x-ray diffraction, x-ray powder diffraction, ft-ir spectroscopy and thermogravimetry-differential scanning calorimetry. the crystal struct...