Polarizable continuum solvation model analysis of halogen substituted 6-nitropyridines

Abstract

The conductor-like Polarizable Continuum Solvation Model (C-PCM) is applied to industrially important two halogen substituted pyridine derivatives, namely 2-chloro-6-nitropyridine and 2-bromo-6-nitropyridine in ten solvents with wide range of dielectric constants. The physical properties of the systems, such as free energies of solution, electrostatic interaction, dispersive energies, repulsive energies, dipole moments (m) and first hyperpolarizability (b) of solute in pure state and in the presence of solvents are computed and discussed for these systems.