Solubility studies of halohexanes by a quantum mechanical method

Solvation analysis on halohexanes has been carried out by the Polarizable Continuum Model (PCM). The electrostatic contribution of free energy of solvation of the compounds is discussed. The effects of dispersion energy, repulsion energy, cavities and the dipole moments are examined. The test set consists of five solvents of various range of dielectric constant. Quantum mechanical self consistent fields explain the properties of the compounds satisfactorily.