Thermophysical and spectroscopic properties of binary liquid systems: acetophenone/cyclopentanone/cyclohexanone with N-methylformamide

• Published in: Physics and chemistry of liquids Vol. 54; no. 4; pp. 422 - 439
• Main Authors: Balaji, R., Gowri Sankar, M., Chandra Sekhar, M., Chandra Shekar, M.
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis 03.07.2016; Taylor & Francis Ltd
• Subjects: Acetophenone; Binary systems (materials); Cyclohexanone; Hydrogen bonds; interaction energy; Ketones; Liquids; Mathematical analysis; N-methylformamide; NBO; Viscosity
• ISSN: 0031-9104; 1029-0451
• DOI: 10.1080/00319104.2015.1109996

The intermolecular interactions in the binary liquid systems of N-methylformamide with acetophenone and cyclic ketones (cyclopentanone and cyclohexanone) were studied with combined experimental and computational methodology. The speed of sound (u), density (ρ) and viscosity ( ) values are measured for binary mixtures of N-methylformamide with ketones over the entire range of mole fraction at temperatures (T) of 303.15-318.15 K, at atmospheric pressure. From the experimental results, the values of excess molar volume (V E ), excess isentropic compressibility (κ s E ), deviation in viscosity (Δη) and excess Gibbs free energy of activation of viscous flow ( ) are evaluated. The experimental results indicate an intermolecular association between the binary liquid mixtures. Furthermore, the nature of the hydrogen bond of the associated complexes is further confirmed by high-level theoretical calculations. The structures, interactional energies and natural bonding orbital analysis of the hydrogen-bonded complex have been calculated in the gas phase using the density functional theory method at the B3LYP/6-311++G (d, p) level.