Intra- and Inter-molecular Interactions between 1-Alkanol and Benzonitrile: Computational and Thermodynamic Study

Abstract

This study presents an investigation on the intra- and inter-molecular interactions of binary systems composed of benzonitrile (BN) and 1-alkanols, namely, 1-propanol, 1-butanol, 1-pentanol, 1-hexanol, and 1-heptanol. For this purpose, from the experimental density (ρ) and speed of sound (u) data, excess volume (VE), isentropic compressibility (κs), and excess isentropic compressibility (ksE) were calculated for all binary liquid mixtures at different temperatures from (293.15 to 323.15) K with an interval of 5 K and at 0.1 MPa. Then, the calculated excess properties data have been correlated with the Redlich–Kister polynomial equation satisfactorily. Moreover, the interaction energies, bond characteristics, optimized geometries, and natural bond orbital (NBO) were theoretically calculated using the DFT-B3LYP method with 6-31G (d,p) basis sets for pure components and their complexes.