Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex. (28th November 2012)

• Record Type: Journal Article
• Authors: Pal, Snehanshu; Kundu, T. K.
• Other Names: Han J. G. Academic Editor.; Kar T. Academic Editor.; Vergara A. Academic Editor.
• Is Part Of: ISRN physical chemistry. Volume 2012(2012)
• Publication Date: 2012-11-28
• Subjects: Chemistry, Physical and theoretical -- Periodicals; Chemistry, Physical and theoretical; 35.10 physical chemistry: general; Periodicals; Electronic journals; 541
• DOI: 10.5402/2012/570394
• Languages: English
• ISSNs: 2090-7761

Abstract

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.