Molecular modeling of triacetine interaction with aqueous environment by the DFT method: IR bands of O-H vibrational hydrogen-bonded water molecules
K. V. Berezin 1, E. Yu. Stepanovich 2, K. N. Dvoretsky 3, E. M. Antonova 4, A. M. Likhter 2, I. Yu. Yanina 1.5, V.V. Nechaev 6
1 N.G. Chernyshevsky Saratov State National Research University Russia, 410012, Saratov, 83 Astrakhanskaya Street
2 V.N. Tatishchev Astrakhan State University Russia, 414056, Astrakhan, 20a Tatishcheva Street
3 V.I. Razumovsky Saratov State Medical University Russia, 410012, Saratov, 112 Bolshaya Kazachya Street
4 Astrakhan State Medical University Russia, 414000, Astrakhan, 121 Bakinskaya Street
5 National Research Tomsk State University Russia, 634050, Tomsk, 36 Lenin Avenue
6 Saratov State Technical University named after Yuri Gagarin Russia, 410054, Saratov, 77 Politekhnicheskaya Street
Abstract
Molecular models of the interaction between triacetin and water molecules were built using the density functional theory (DFT) methods B3LYP/6-31+G(d) and wB97XD/6-311++(d,p). The thermodynamic parameters of association were calculated. The simulation of the IR absorption bands generated by the vibrations of hydrogen-bonded molecules of ordinary water and its deuterated analogue was performed, taking into account Fermi resonances and the formation of small water clusters. The theoretical data are compared with the experimental ones obtained by IR spectroscopy. [1]
1. Groot C.C.M., Velikov K.P., Bakker H.J., Structure and dynamics of water molecules confined in triglyceride oils. Phys. Chem. Chem. Phys. 2016, vol. 18, iss. 42, pp. 29361-29368.
https://doi.org/10.1039/C6CP05883C
Speaker
Kirill V. Berezin
Saratov National Research State University named after N. G. Chernyshevsky
Russia
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