Thermophysical, Acoustical, Spectral and DFT Study of Intermolecular Interactions of Terpinolene with Cresols.

Abstract

Abstract

Densities and speed of sound were measured experimentally for binary mixtures of terpinolene with cresols (o-cresol, m-cresol, p-cresol) at three different temperatures 303.15, 308.15 and 313.15K at atmospheric pressure. From primary physical properties, some secondary properties like molar volume , excess molar volume , partial molar volume , excess partial molar volume , apparent molar volume , deviation in speed of sound , isentropic compressibility , deviation in isentropic compressibility , acoustical impedance , deviation in acoustical impedances , intermolecular free length , partial molar isentropic compression , excess partial molar isentropic compression  and apparent molar isentropic compression  were calculated. Infinite dilution apparent molar volume , infinite dilution apparent molar isentropic compression , empirical parameters ,  and ,  of the Redlich-Rosenberg-Mayer equation with the limiting apparent molar expansibility  were also calculated. Some theoretical speed of sound calculating relations such as Nomoto relation , Ideal mixture relation , Junji relation  and Free length theory relation  were also calculated with their standard deviation . All the calculated values of excess/deviation properties were fitted with the fourth order Redlich-Kister polynomial equation and their standard deviation  values were also calculated. FT-IR spectral analysis of binary mixtures at 4:1, 1:1 and 1:4 composition ratios were carried out at 298.15K. Computational calculations such as optimization of pure and binary mixtures in gas phase, bond length, Mulliken charges, theoretical vibrational frequencies and NBO calculations on basis of the DFT (Density Function Theory) were also carried out. The results were discussed in term of presence of intermolecular interactions, types, strength and behavior with change of temperatures and cresol components in binary mixtures.