Solvation analysis of halogenated ethynyl benzenes

Abstract

The quantum mechanical solvation analysis accounts for electric and electrostatic components of solvation by microscopic surface tension. Solvation analyses are performed for halogenated ethynyl benzene. Free energies, electrostatic interaction, dispersion energy, repulsion energy are calculated. The systematic comparison of the electrostatic contribution of the free energy of solvation is carried out from the self-consistent reaction field. The effects of cavities and the dipole moments are examined. The test set consists of sixteen solvents of various range of dielectric constant.