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.
Keywords
ethylene glycol,, monomer,, dimer,, interaction energy, frequency,How to Cite
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