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Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex
Joint Authors
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-11-28
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Pal, Snehanshu& Kundu, T. K.. 2012. Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex. ISRN Physical Chemistry،Vol. 2012, no. 2012, pp.1-12.
https://search.emarefa.net/detail/BIM-481581
Modern Language Association (MLA)
Pal, Snehanshu& Kundu, T. K.. Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex. ISRN Physical Chemistry No. 2012 (2012), pp.1-12.
https://search.emarefa.net/detail/BIM-481581
American Medical Association (AMA)
Pal, Snehanshu& Kundu, T. K.. Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex. ISRN Physical Chemistry. 2012. Vol. 2012, no. 2012, pp.1-12.
https://search.emarefa.net/detail/BIM-481581
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-481581