A computational study of microsolvation effect on ethylene glycol by density functional method

摘要

This study focuses on the conformational analysis of ethylene glycol-(water)(n) (n=1-3) complex by using density functional theory method and the basis set 6-311++G*. Different conformers are reported and the basis set superposition error corrected total energy is -306.767 5171, -383.221 3135, and -459.694 1528 for lowest energy conformer with 1, 2, and 3 water molecules, respectively, with corresponding binding energy -7.75, -15.43, and -36.28 kcal/mol. On applying many-body analysis it has been found that relaxation energy, two-body, three-body energy have significant contribution to the binding energy for ethylene glycol-(water)(3) complex whereas four-body energies are negligible. The most stable conformers of ethylene glycol-(water)(n) complex are the cyclic structures in which water molecules bridge between the two hydroxyl group of ethylene glycol. (C) 2004 American Institute of Physics. [References: 57]