Dft study, molecular interactions of hydroquinone in water, methanol and binary solvent mixtures of water+methanol at different temperatures

R. R. Pawar and Chandrakant S. Aher

Density of water, methanol, and water+methanol binary solvent in pure form were experimentally measured. In these same solvents hydroquinone was added to make saturated solutions of hydroquinone at equilibrium. These saturated supernatant solutions were used to measured densities and molalities of hydroqunone at (293.15 to 313.15) K and experimental data used to calculate the excess molar volumes (VE), apparent molar volume (VΦ). Redlich−Kister Equation was used to calculate excess molar volumes (VE) to correlate with the experimental excess molar volumes (VE) of binary solvent mixture. Regressed Parameters Ai obtained from Redlich−Kister Equation were used for calculation of partial excess molar volumes at infinite dilution (V̅iE,∞). Molecular interaction was explain by using Gaussian 09W software, DFT method, B3LYP 6-31(G)d as basis set.

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DOI: http://dx.doi.org/10.24327/ijcar.2017.7698.1207
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