Refractive Index, Speed Of Sound, Ft-Ir And Computational Study Of Intermolecular Interaction Between Binary Mixtures Of 1,8-Cineole With O-, M- And P-Cresol At 303.15, 308.15 And 313.15 K

Refractive indexes (n(D)) and speed of sound (u) have been experimentally measured for binary mixtures of 1,8-cineole + o-, m- and p-cresol at entire composition range at 303.15, 308.15 and 313.15 K at atmospheric pressure. The deviation in refractive index (Delta n(D)), molar refraction (R-m) and deviation in molar refraction (Delta R-m) has been calculated using experimentally measured values of the refractive index. Similarly, from the measured values of speed of sound (u), some of its related properties like deviation in speed of sound (Delta u), isentropic compressibility (k(s)), deviation in isentropic compressibility (Delta k(s)), acoustic impedance (z), deviation in acoustic impedance (Delta z) have been calculated. The partial molar isentropic compressibility excess partial molar isentropic compressibility ((K) over bar (0,E)(s,m,i)), apparent molar isentropic compressibility ((K) over bar (0)(s,m,i)) have been also calculated. The values of apparent molar isentropic compiessibility (K-s,K-m,K-Phi,K-i) have been fitted with the Redlich-Rosenberg-Mayer equation to get limiting apparent molar isentropic compressibility (K-s,m,Phi,i(0)) and S-k and B-k empirical parameter values. All these calculated results were fitted with the Redlich-Kister polynomial equation. The FT-IR spectra of pure and their binary mixtures are also studied. The geometrically optimization, harmonic vibrational wave numbers, bond characteristics and single point energy has been theoretically calculated using density functional theory (DFT-B3LYP) method with 6-31+G(d,p) basis sets for pure components and their binary mixtures. Positive values of Delta n(D), Delta u, Delta z and negative values of Delta R-m, Delta k(s), and (K) over bar (0,E)(s,m,i) support for the presence of strong intermolecular interactions between components of these binary mixtures. (C) 2016 Elsevier B.V. All rights reserved.