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Volumetric, electric, and magnetic properties of thioxanthen-9-one in aprotic solvents as revealed by high-precision densitometry, high-accuracy refractometry and magnetic susceptibility measurements and by DFT calculations

Abstract:

High-precision densitometry measurements of solutions of thioxanten-9-one (TX) in 1,4-dioxane, DMSO, toluene, and benzene have been obtained at 293.15, 303.15, 313.15, 323.15, 333.15, and 343.15 K. The partial molar volumes of TX (V̄2) and the corresponding values at infinite dilution (V̄2,0) were determined. The partial molar expansibility (Ē2,0) of TX at infinite dilution in each solvent is temperature independent. Dynamic electronic polarizabilities α2(ν) of TX in each aprotic solvent were determined by the Singer-Garito approach. These values are in excellent concordance with the theoretical value for TX of 2.611 × 10-23 cm3 estimated here using DFT/B3LYP/6-311++G(d,p). The partial molar volumes of TX at infinite dilution were calculated and interpreted in terms of the Scale Particle Theory (SPT). The solvent influence on the partial molar volume of TX was found to be due mainly to cavity formation and intermolecular dispersion forces. © 2006 Springer Science+Business Media, Inc.