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

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 E m ), excess isentropic compressibility ( k E s ), ex- cess partial molar volumes ( V E m, 1 , V E m, 2 ) , and excess partial molar volumes at infinite dilu- tion ( V E, ∞ m, 1 , V E, ∞ m, 2 ) over the whole composition range have been calculated by using the den- sity 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