This study aims to modeling the membrane structure of chitosan containing nickel metal and determine adsorption energy gap molecular metal. The was carried out using a computer Avogadro software analyzed with GaussView 6 software. results shape optimization Density Functional Theory (DFT) method basis set B3LYP/LanL2DZ were total chitosan-Ni compound. analysis revealed interaction between Ni. D...

This paper deals with the crystal structure of new material (1,4-phenylenedimethanaminium) bis(perchlorate) monohydrate, (C8H14N2)(ClO4)2·H2O that was prepared in crystalline form by solvent evaporation method at room temperature. Single X-ray diffraction analysis shows this compound crystallizes monoclinic system, space group P21/c. The title benefits from extensive intermolecular interactions...

4-(2-(benzo[d] [1,3] dioxol-5-ylmethoxy) phenoxy) phthalonitrile was first prepared as a starting material. Then, this new derivative reacted with Zn and Co salts to obtain phthalocyanine complexes. Phthalocyanine complexes were evaluated by fluorescence emission, extinction, absorption measurements. Aggregation studies show compliance the lambert-beer law in concentration range studied for per...

the relative stability of hydrogen-bonded of molybdate-phosphonic acid (mpa) complex (1:2) ingas phase has been carried out using density functional theory (dft) methods. the methods are usedfor calculations are b3lyp, bp86 and b3pw91 that have been studied in two series of basis sets: d95**and 6-31+g(d,p) for hydrogen and oxygen atoms; lanl2dz for mo and phosphorus. predictedhydrogen-bond geom...

the interaction of magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (cmp,ump,dtmp) were studied at the hartree-fock level theory. we used lanl2dz basis set for mg and 6-31g* basis set for atoms.the basis set superposition error (bsse) begins to converge for used method/basis set. the gauge-invariant atomic orbital (giao) method and the continuous-set-of-gauge-transfo...

We report here the experimental and theoretical investigation of bis(4-furoyl-3-methyl-1-phenyl-2-pyrazolin-5-one)oxoperoxomolybdenum(VI) complex molecule. It was prepared by reaction (2:1) 4-furoyl-3-methyl-1-phenyl-2-pyrazolin-5-one [MoO(O)2]2+ in an aqueous ethanol medium. Characterization performed elemental analysis, molar conductivity, magnetic measurements, electrochemical infrared elect...

Abstract Chitosan/Polyvinyl pyrrolidone (CS/PVP) semi-natural polymeric blend involving gradient concentrations of ZnS nanoparticles (ZnS-NPS) was prepared via a simple casting method. In conjunction with computational density functional theory approaches (DFT), samples were characterized by UV/Vis spectrophotometric studies and Fourier transform infrared measurements (FTIR) to take into accoun...

The structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ (1) [Tp = hydridotris(pyrazolyl) borate] [L(CO)2Mo≡C-Ph)]+ (2) [L=hydrido 2-phenoxybis(pyrazolyl) carbyne complexes were investigated by quantum chemical calculations. optimized at B3LYP/LANL2DZ/6-31G(d) level. Structural parameters, vibration spectra, electronic spectra NMR computationally o...

synthesis, characterization, spectral and theoretical calculations of sodium tetrafluoroborate (iii) (stfb) has been studied in this research. sodium tetrafluoroborate (iii) was synthesized by a sonochemical method and characterized by ir, uv/vis, 11b-nmr and mass spectrometer techniques. the nano compound was characterized by scanning electron microscopy (sem), x-ray powder diffraction (xrd) a...

benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. in this study, ir spectroscopy, homo-lumo energy gap, nbo analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...