Computation of the Solubility of 1,2,4-Thiadiazole Derivatives in Supercritical Carbon Dioxide

Computation of the Solubility of 1,2,4-Thiadiazole Derivatives in Supercritical Carbon Dioxide

We present the results of calculation of the solvation free energy, based on the classical density functional theory, for a series of 1,2,4-thiadiazole derivatives in supercritical carbon dioxide at three temperatures (308.15, 318.15 and 128.15). Using the obtained data, the solubility values of the...

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Veröffentlicht in:Russian journal of physical chemistry. B 2021-12, Vol.15 (7), p.1166-1170
Hauptverfasser: Kalikin, N. N., Budkov, Yu. A., Kolesnikov, A. L., Krestyaninov, M. A., Ivlev, D. V., Kiselev, M. G.
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Sprache:eng
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Carbon dioxide
Chemistry
Chemistry and Materials Science
Density functional theory
Free energy
Physical Chemistry
Quadrupoles
Solubility
Solvation
Thiadiazoles
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container_end_page 1170
container_issue 7
container_start_page 1166
container_title Russian journal of physical chemistry. B
container_volume 15
creator Kalikin, N. N.
Budkov, Yu. A.
Kolesnikov, A. L.
Krestyaninov, M. A.
Ivlev, D. V.
Kiselev, M. G.
description We present the results of calculation of the solvation free energy, based on the classical density functional theory, for a series of 1,2,4-thiadiazole derivatives in supercritical carbon dioxide at three temperatures (308.15, 318.15 and 128.15). Using the obtained data, the solubility values of the chosen compounds are determined. The correlation between the value of the molecular quadrupole moment of the compound and its free energy of solvation is found.
doi_str_mv 10.1134/S1990793121070071
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1990-7923
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source Springer Nature - Complete Springer Journals
subjects Carbon dioxide
Chemistry
Chemistry and Materials Science
Density functional theory
Free energy
Physical Chemistry
Quadrupoles
Solubility
Solvation
Thiadiazoles
title Computation of the Solubility of 1,2,4-Thiadiazole Derivatives in Supercritical Carbon Dioxide
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