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.
| Published in | American Journal of Physical Chemistry (Volume 12, Issue 3) |
| DOI | 10.11648/j.ajpc.20231203.12 |
| Page(s) | 41-47 |
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This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
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Copyright © The Author(s), 2024. Published by Science Publishing Group |
Alkoxyalkanol, Excess Molar Volume, Bond Length, Bond Angle, FTIR Spectra, Density Functional Theory
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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. https://doi.org/10.11648/j.ajpc.20231203.12
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
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Download@article{10.11648/j.ajpc.20231203.12,
author = {Rakesh Kumar Bhardwaj and Anamika and Ravi Kumar Rana and Geetika Sharma},
title = {Physico-Chemical and FTIR Studies on Tri-ethylene Glycol Monomethyl Ether in Water Using Density Functional Theory},
journal = {American Journal of Physical Chemistry},
volume = {12},
number = {3},
pages = {41-47},
doi = {10.11648/j.ajpc.20231203.12},
url = {https://doi.org/10.11648/j.ajpc.20231203.12},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpc.20231203.12},
abstract = {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.
},
year = {2023}
}
TY - JOUR T1 - Physico-Chemical and FTIR Studies on Tri-ethylene Glycol Monomethyl Ether in Water Using Density Functional Theory AU - Rakesh Kumar Bhardwaj AU - Anamika AU - Ravi Kumar Rana AU - Geetika Sharma Y1 - 2023/11/17 PY - 2023 N1 - https://doi.org/10.11648/j.ajpc.20231203.12 DO - 10.11648/j.ajpc.20231203.12 T2 - American Journal of Physical Chemistry JF - American Journal of Physical Chemistry JO - American Journal of Physical Chemistry SP - 41 EP - 47 PB - Science Publishing Group SN - 2327-2449 UR - https://doi.org/10.11648/j.ajpc.20231203.12 AB - 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. VL - 12 IS - 3 ER -
Banwari Lal Jindal Suiwala College, Tosham, India
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