EXPERIMENTAL AND THEORETICAL STUDIES ON THE SOLVATION OF POTASSIUM AND CHLORINE IONS IN AQUEOUS DIMETHYLSULFOXIDE SOLUTIONS
K. R. Grigoryan, A. A. Shilajyan, A. L. Zatikyan
Yerevan State University, Yerevan, Armenia
Keywords: вязкость, уравнение Джонса-Дола, В-коэффициент, диметилсульфоксид, ионы K+ и Cl–, ab initio расчеты, SCRF расчеты, ион-молекулярные комплексы, viscosity, Jones-Dole equation, В-coefficient, dimethylsulfoxide, K+ and Cl– ions, ab initio calculations, SCRF calculations, ion-molecular complexes
Abstract
Based on experimental (viscosimetric) studies, the physicochemical characteristics of solvated potassium and chlorine ions in dimethylsulfoxide-containing (DMSO) aqueous solutions are determined in the temperature range 25−40 °C. The Hartree−Fock nonempirical method (ab initio) with the (6−31+G(d,p)) basis set is used to calculate the structural and energy parameters of (K+,Cl−)/H2O and (K+,Cl−)/(H2O+DMSO) complexes in vacuum; the solvent effect is taken into account by the self-consistent reaction field (SCRF) method within the Onsager model. It is found that the solvation of individual ions in water−DMSO mixtures is due to the properties and structural features of the mixed solvent and the nature of the ions.
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