Thermodynamic, DFT and molecular dynamics studies of intermolecular interactions between 2-methoxyaniline and N- substituted amide mixtures

Abstract

Abstract The experimental data of density(ρ) and speed of the sound(u) of 2-methoxyaniline and N-alkyl amides binary liquid mixtures have been evaluated at temperatures T = (303.15 to 318.15) K. Values of excess molar volume ( V m E ), excess isentropic compressibility ( k s E ), excess partial molar volumes ( V ¯ m , 1 E , V ¯ m , 2 E ) , and excess partial molar volumes at infinite dilution ( V ¯ m , 1 E , ∞ , V ¯ m , 2 E , ∞ ) over the whole composition range have been calculated by using the density and the speed of sound measurements. The calculated excess parameters were used to discuss the intermolecular interactions. A quantum mechanical approach was performed in gas phase and classical molecular dynamic simulations were done in liquid phase to study the intermolecular interactions in self and cross-associated complexes. The details of experimental, quantum mechanical and classical molecular dynamic methods are used to investigate the formation of a hydrogen-bonded network between 2-methoxyaniline and N-alkyl amide mixtures.