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

Add time:08/26/2019    Source:sciencedirect.com

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 (VmE), excess isentropic compressibility (ksE), excess partial molar volumes (V¯m,1E,V¯m,2E), and excess partial molar volumes at infinite dilution(V¯m,1E,∞,V¯m,2E,∞) 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.

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