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Quantum Chemical Treatment of Molecules in Condensed Disordered Media
A short overview of the quantum chemical and statistical physical methods of modelling the solvent effects in condensed disordered media is presented. In particular, the methods for the calculation of the electrostatic, dispersion and cavity formation contributions to the solvation energy of electroneutral solutes are considered. The calculated solvation free energies, proceeding from different geometrical shapes for the solute cavity are compared with the experimental data. The self-consistent reaction field theory has been used for a correct prediction of the tautomeric equilibrium constant of acetylacetone in different dielectric media,. Finally, solvent effects on the molecular geometry and charge distribution in condensed media are discussed.
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Reference：
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem