Application of density function theory (DFT) to study the microstructure property of ethyleneglycoldiacetate + 1-alcohols (C3-C8) systems from experimental point of view

Abstract

For a more discussion of non-covalent interactions of binary mixtures of ethyleneglycoldiacetate (EGDA) with 1-alcohols (C3-C8), the density functional theory (DFT) calculation is applied at the ωB97XD/cc-PVDZ level of theory. The adsorption and interaction energy, thermodynamic parameters, the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbital (LUMO), the reduced density gradient, the localized orbital locator (LOL), and the atom in molecule (AIM) and topological parameters are also calculated for all binary mixtures at T = 298.15 K. The quantum computational reveals that the interaction of EGDA with1-alcohols is van der Walls type and all adoption process are exothermic. The computational results confirm the behavior of experimental results in the form of excess molar volumes VmEatT=298.15K and ambient pressure (81.5 kPa). The results were correlated with Redlich-Kister relation.