Density functional theory (B3LYP-D3, M06-2X) has been used to calculate the structures, interaction energies and vibrational frequencies of a set of 93 methanol-water clusters of different type (cubic, ring, spiro, lasso, bicyclic), size and composition. These interaction energies have been used within the framework of the Quantum Cluster Equilibrium Theory (QCE) to calculate cluster population...

the complexation reaction between hydroxyl ammonium (honh3+ ) cation with 18-crown-6 (18c6) ligand was studied in dimethylsulfoxide – water (dmso-h2o), methanol – water (meoh-h2o) and dimethylformamid – methanol (dmf-meoh), binary solutions at different temperatures using conductometric method. the obtained results show that the stoichiometry of the complex formed between honh3+ cation with (18...

The complexation reaction between 1,13-bis(8-quinolyl)-1,4,7,10,13-pentaoxatridecane (Kryptofix5) ligand with Zn2+, Ni2+, Co2+, Pb2+, Mn2+ and Cu2+ ions were studied conductometrically in different AcetoNitrile-NitroMethane (AN-NM) and AcetoNitrile-Methanol (AN-MeOH) mixtures. The formation constants of the resulting...

by proposing a predictive method with no adjustable parameter and by using infinite dilution activity coefficients of components in binary mixtures obtained from unifac model, the binary interaction parameters (k12) in van der waals mixing rule (vdwmr) and orbey-sandler mixing rule (osmr) have been evaluated. the predicted binary interaction parameters are used in peng-robinson-stryjek-vera equ...

By proposing a predictive method with no adjustable parameter and by using infinite dilution activity coefficients of components in binary mixtures obtained from UNIFAC model, the binary interaction parameters (k12) in van der Waals mixing rule (vdWMR) and Orbey-Sandler mixing rule (OSMR) have been evaluated. The predicted binary interaction parameters are used in Peng-Robinson-S...

The density and viscosity values at T= (293.15 to 323.15) K for binary mixtures of nitromethane with 2-propanol, 2-butanol and 2-pentanol were measured over the entire composition range. From the experimental data, excess molar volumes, thermal expansion coefficients, excess thermal expansions, partial molar volumes at infinite dilution and deviations in viscosity were calculated. The results w...

Densities, structural effects and viscosities of binary nonelectrolyte systems including nitrobenzene + 2-propanol, 2-butanol and 2-pentanol at temperatures (293.15 to 323.15) K and normal atmospheric pressure were measured using an Anton-Paar SVM 3000 stabinger viscometer. Excess molar volumes  and viscosity deviations Δη were calculated and correlated by the Redlich-Kister equation to estimat...

Mixtures of sulfoxides with molecular solvents possess interesting physicochemical properties and may have applications in chemical synthesis. Hereby we confirm rationalize the previously reported excellent miscibility diethyl sulfoxide (DESO) methanol (MeOH). By performing a comprehensive potential energy surface investigation identified global minimum for each system significant number local ...