About this Journal Submit a Manuscript Table of Contents
ISRN Physical Chemistry
Volume 2012 (2012), Article ID 570394, 12 pages
http://dx.doi.org/10.5402/2012/570394
Research Article

Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex

Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, West Bengal, Kharagpur 721302, India

Received 30 August 2012; Accepted 18 September 2012

Academic Editors: J. G. Han, T. Kar, and A. Vergara

Copyright © 2012 Snehanshu Pal and T. K. Kundu. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

A detailed quantum chemical calculation based study of hydrogen bond formation in trimethylene glycol- (TMG-) water complex has been performed by Hatree-Fock (HF) method, second-order Møller-Plesset perturbation theory (MP2), density functional theory (DFT), and density functional theory with dispersion function (DFT-D) using 6-31++G(d,p) basis set. B3LYP DFT-D, WB97XD, M06, and M06-2X functionals are used to capture highly dispersive hydrogen bond formation. Geometrical parameters, interaction energy, deviation of potential energy curve of hydrogen-bonded O–H from that of free O–H, natural bond orbital (NBO), atom in molecule (AIM), charge transfer, and red shift are investigated. It is observed that hydrogen bond between TMG and water molecule is stronger in case of TMG acting as proton donor compared to that of water acting as proton donor, and dilute TMG solution would inhibit water cluster formation.