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Physico-Chemical and FTIR Studies on Tri-ethylene Glycol Monomethyl Ether in Water Using Density Functional Theory

The impact of simultaneous presence of ethereal oxygen (–O–) and alcoholic (OH) groups on the excess thermodynamic properties and the corresponding behaviour of alkoxy alkanol in binary mixtures has great relevance in understanding the nature of interactions patterns among molecules. Density functional theory (DFT) has progressively developed as a foremost method for modelling and simulation of chemical systems. The objective of the present work is to investigate how the methods based on density functional theory (DFT) can predict structural and spectroscopic properties. The quantum chemical calculations have been performed to study the Geometry optimization, bond length, bond angles and hydrogen bond interactions between Tri-ethylene glycol monomethyl ether (TEGMME) & water using Density Functional Theory (DFT) at B3LYP/6-311G, g(d,p). The exothermic formation energy (ΔE) for binary mixture of TEGMME) & water calculated is −0.012632 kcal.mol-1. The IR spectra calculated using SCF, GIAO approach under DFT calculations predict that stretching vibrational band of hydroxyl inside the TEGMME shifts to higher frequency and bending vibrational band of water shifts to lower frequency in the binary mixtures. The result shows a strong molecular interaction between tri-ethylene glycol monomethyl ether and water molecule, which is influenced not only by the principle hydrogen bond of the. O---H with the proton acceptor, but also by additional hydrogen bonds of C---H moiety with alcoholic oxygen as a proton acceptor. Toward that end, DFT provides only a useful methodology.

Alkoxyalkanol, Excess Molar Volume, Bond Length, Bond Angle, FTIR Spectra, Density Functional Theory

APA Style

Bhardwaj, R. K., Anamika, Rana, R. K., Sharma, G. (2023). Physico-Chemical and FTIR Studies on Tri-ethylene Glycol Monomethyl Ether in Water Using Density Functional Theory. American Journal of Physical Chemistry, 12(3), 41-47.

ACS Style

Bhardwaj, R. K.; Anamika; Rana, R. K.; Sharma, G. Physico-Chemical and FTIR Studies on Tri-ethylene Glycol Monomethyl Ether in Water Using Density Functional Theory. Am. J. Phys. Chem. 2023, 12(3), 41-47. doi: 10.11648/j.ajpc.20231203.12

AMA Style

Bhardwaj RK, Anamika, Rana RK, Sharma G. Physico-Chemical and FTIR Studies on Tri-ethylene Glycol Monomethyl Ether in Water Using Density Functional Theory. Am J Phys Chem. 2023;12(3):41-47. doi: 10.11648/j.ajpc.20231203.12

Copyright © 2023 Authors retain the copyright of this article.
This article 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.

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