Сверхкритические флюиды. Теория и практика
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2018, N2, pp. 24-39

D.L. Gurina, M.L. Antipova, E.G. Odintsova, V.E. Petrenko

Solvation of Hydroxybenzoic and Hydroxycinnamic Acids in Supercritical Carbon Dioxide. Peculiarities of Hydrogen Bonding with a Polar Cosolvent

Selective solvation of hydroxybenzoic (ortho-, meta- and para-hydroxybenzoic, protocatechuic, gallic, syringic) acids and hydroxycinnamic (para-coumaric, caffeic) acids by polar cosolvent (methanol) in supercritical carbon dioxide at temperature 318 K, solvent density 0.7 g/cm3 and methanol concentration 3.5 mol.% is studied using molecular dynamics method. The subject of the study is the formation of cosolvent clusters around solute, the solute — cosolvent hydrogen bonding, the structural features of hydrogen-bonded complexes associated with the molecular structure of solute (the number and location of hydroxyl groups, the substitution of hydroxyl hydrogens by methyl groups, and the presence of ethylene group between carboxyl group and benzene ring).

Key words: hydroxybenzoic acids, hydroxycinnamic acids, supercritical carbon dioxide, cosolvent, molecular dynamics, hydrogen bond

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