Molecular Interactions in Binary Solvent Mixtures and Catechol in Pure, Binary Solvent Mixtures at 293.15. to 313.15 K with DFT Study
Keywords:
DFT, Hydroquinone, Density, Excess molar volumes(VE), Apparant molar volume (VΦ).Abstract
Density of water, methanol, ethanol,1-propanol and water+methanol, water+ethanol, water +1-propanol binary solvent in pure form were experimentally measured. In these same series of solvent catechol was added to make saturated solutions of catechol in water, methanol, ethanol, 1-propanol and their binary mixtures water+methanol, water+ethanol, water+1-propanol have been experimentally measured for comparative studies at (293.15 to 313.15) K temperatures and experimental density data used to calculate the excess molar volumes (VE), apparant molar volume (VΦ). Redlich−Kister Equation was used to calculate exess 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 (V?iE,∞). Solvent-solvent and solute-solvent interaction was explain by using Gaussian 09 software, method applied was DFT, B3LYP 6-31(G)d.
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