LAUSR

Abstract The densities (ρ) of binary mixtures of benzyl alcohol (BA) with aniline (A), N-methylaniline (NMA), N,N-dimethylaniline (NNDMA), o-chloroaniline (o-CA) and m-chloroaniline (m-CA) have been analysis at different temperatures. Further, the speeds of sound (u) were measured at 303.15 K and 313.15 K temperatures of the above said systems. The excess molar volumes (VE) and excess isentropic compressibilities (κSE) calculated by using experimental data. The measured thermo physical properties were fitted in terms of R.K & HW equations. The measured u values were compared with Jacobson's free length theory (FLT) and Schaff's collision factor theory (CFT). The experimental and theoretical investigations have been playing a dominant role in the elucidation of hydrogen bond in solute, solvent and solute-solvent of the mixture. The results has been further confirmed by the existence of solvent-solute interactions of hydrogen bonding between benzyl alcohol and amines through Fourier transform Infrared and Nuclear Magnetic Resonance data at equimolar composition. The analysis of intermolecular hydrogen bond association through electron density, natural bond orbital analysis using density functional theory (DFT). The position and design of intensity of –OH and –NH2 bands as per Nuclear Magnetic Resonance and Fourier transform Infrared spectroscopic data strongly supported by the conclusion that molecular association of inter molecular hydrogen bonding through excess properties have been observed. Further, the molecular dynamics (MD) simulations have been performed in liquid phase used to calculate the radial distribution functions of the pure components and mixtures with equimolar mole fractions at 298.15 K and 1 atm. From the molecular dynamics simulation and quantum calculations it has been confirmed the existence of H-bond between component molecules.