Infrared spectra of PEHA molecule and its resistance to oxidation in water and methanol media at 298.15 K: solvent cluster size dependency

Journal of Molecular Modeling
Olivier HoltomoOusmanou Motapon

Abstract

The present work investigates the infrared spectra and solvation free energies (SE) of PEHA ((E)-2-(Pyridin-2-yl) ethyl 3-(3,4-dihydroxyphenyl) acrylate) and their impact on the oxidation. The latter was examined through the ionization potential parameter (IP). These investigations were carried out by the DFT method at B3LYP/6-31G(d) for optimization and frequency calculations and corrected for BSSE. X3LYP/6-311++G(2d,2p) was employed for single-point energy calculations. Water and methanol cluster sizes were used for solvation through the explicit solvent model. Thus, the infrared spectra show that the overview frequencies of PEHA compare well with the experimental results. The intense infrared absorptions of complexes are due to the stretching of O-H bonds of solvent clusters in the range 2600-3850 cm-1. The binding energy per solvent molecule of complexes was calculated and shows that water and methanol clusters mimic the liquid state as from 5 to 10 solvent molecules. The SE of PEHA increases with the increase of the cluster size of water and methanol in the direction of the limit. The latter was censured by the solvation done using the combined explicit-implicit solvent model. As for IP parameter, the results are largely a...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Feb 24, 2001·Chemical & Pharmaceutical Bulletin·S SonB A Lewis
Feb 26, 2004·Proceedings of the National Academy of Sciences of the United States of America·Xin Xu, William A Goddard
Dec 2, 2004·Proceedings of the National Academy of Sciences of the United States of America·Subramanian VaitheeswaranGerhard Hummer
May 4, 2007·The Journal of Physical Chemistry. a·Peter SeidlerOve Christiansen
Jul 19, 2008·The Journal of Physical Chemistry. a·Keiichi OhnoYukiteru Katsumoto
Jul 24, 2008·The Journal of Physical Chemistry. B·Vyacheslav S BryantsevWilliam A Goddard
Sep 25, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Iker LeónJosé A Fernández
Mar 8, 2014·Physical Chemistry Chemical Physics : PCCP·Udo BuckBernd Hartke
Oct 25, 2014·Chemical Reviews·Shridhar R GadreNityananda Sahu
Nov 29, 2014·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Shuai HuangFu-Liang Hu
Oct 22, 2015·Physical Chemistry Chemical Physics : PCCP·Géza Fogarasi, Péter G Szalay
Feb 12, 2013·Journal of Chemical Theory and Computation·Jean Jules FifenNejm-Eddine Jaidane
Jan 1, 2007·Journal of Chemical Theory and Computation·Susan L Boyd, Russell J Boyd
Oct 11, 2016·Physical Chemistry Chemical Physics : PCCP·Alhadji MalloumNejm-Eddine Jaidane
Mar 16, 2017·Chemistry : a European Journal·Madanakrishna KatariGilles Frison

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Citations

Feb 17, 2021·Journal of Molecular Graphics & Modelling·Olivier HoltomoOusmanou Motapon

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