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No Access Submitted: 20 January 2004 Accepted: 30 January 2004 Published Online: 05 April 2004

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

J. Chem. Phys. 120, 7464 (2004); https://doi.org/10.1063/1.1688754
Ajay Chaudhari and Shyi-Long Lee
more...View Affiliations
  • Department of Chemistry and Biochemistry, National Chung Cheng University, Ming-Hsiung, Chiayi-621, Taiwan
View Contributors
  • Ajay Chaudhari
  • Shyi-Long Lee
ABSTRACT
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.

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