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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
