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.
Format: Artikel
Sprache:eng
Schlagworte:
Carbon dioxide
Chemistry
Chemistry and Materials Science
Density functional theory
Free energy
Physical Chemistry
Quadrupoles
Solubility
Solvation
Thiadiazoles
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Zusammenfassung: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.
ISSN:1990-7931
1990-7923
DOI:10.1134/S1990793121070071