Density, Refractive Index, Speed of Sound and Computational Studies of Intermolecular Interactions in Binary Mixtures of 2-Chloroaniline with Butanols (1-Butanol, 2-Butanol) at T = (303.15–318.15) K

Abstract

Densities (ρ), refractive indices (n D) and speeds of sound (u) were measured for the binary mixtures of 2-chloroaniline with butanols (1-butanol, 2-butanol) over the entire range of mole fraction at 303.15, 308.15, 313.15 and 318.15 K under atmospheric pressure. From the experimental data, the values of molar volume (V m), isentropic compressibility (k S ), intermolecular free length (L f), specific acoustic impedance (Z), molar refraction (R m), atomic polarization (P a), polarizability (α), deviation in molar volume (ΔV m), deviation in isentropic compressibility (Δk s ), deviation in intermolecular free length (ΔL f) and deviation in refractive index (Δn D) have been calculated and fitted with Redlich–Kister type polynomial equations by the method of least-squares. The experimental reduced Redlich–Kister deviation properties were also determined, and the results reveal formation of hydrogen bonds between 2-chloroaniline and the butanol mixtures. The formation of hydrogen bonds in the binary mixture systems was further confirmed by FT-IR spectra. The optimized geometry, harmonic vibrational wave numbers and bond characteristics, of pure and equimolar hydrogen bonded complexes, have been calculated theoretically from the ab-intio Hartree–Fock (HF) and density functional theory (DFT-B3LYP) methods with 6-31 + G and 6-311 + G basis sets using Gaussian 09 software.