On the Perturbation of the H-Bonding Interaction in Ethylene Glycol Clusters upon Hydration

• DOI: 10.1021/jp300693r
• Publication Date: 2012-04-24T21:59:02Z
• Authors: R. Mahesh Kumar; Prathab Baskar; K. Balamurugan; Sumitesh Das; V. Subramanian
• Keywords: 01 natural sciences; 0104 chemical sciences

Ab initio and density functional methods have been employed to study the structure, stability, spectral properties of various ethylene glycol (EG(m)) glycol-water (EG(m)W(n)) (m = 1-3, n 1-4) clusters. The effective fragment potential (EFP) approach was used explore possible EG(m)W(n) Calculated interaction energies clusters confirm that hydrogen-bonding between EG molecules is perturbed by presence water vice versa. Further, energy decomposition analysis shows both electrostatic polarization interactions predominantly contribute stability these It found from same predominant over glycol-ethylene water-water interactions. Overall, results clearly illustrate disrupts hydrogen bonds.