Solvation analysis of halogenated 3-phenyl 5-amino pyrazoles

Abstract

Quantum mechanical solvation analysis accounts for electric and electro static components of solvation by microscopic surface tension. Solvation analysis is performed for two halo substituted phenyl 1H pyrazole-5 amines in different solvents. The free energy and its components such as electrostatic interaction, dispersion energy, and repulsion energy are computed. 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 investigated set consists of ten solvents with wide range of dielectric constant.