STABILITY ANALYSIS AND STUDY OF ETHYLENE GLYCOL MONOMER AND DIMER COMPLEX

Abstract

A detailed theoretical study of ethylene glycol molecule have been performed by Hartree Fock (HF) method, second-order Møller-Plesset perturbation theory (MP2), and density functional theory (DFT) using 6-311++G(d,p) basis set. Geometrical parameters, interaction energies, deviation of potential energy curves of hydrogen bonded O–H from that of free O–H, and charge transfer have been studied to analyze stability and nature of hydrogen bond formation molecule of ethylene glycol dimer complex.