Key words: hydroxybenzoic acids, hydroxycinnamic acids, supercritical carbon dioxide, cosolvent, molecular dynamics, hydrogen bond
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).
doi:10.1134/S1990793118080043