Abstract
The polarizable continuum model (PCM) analysis has been carried out using the B3LYP method with 6-311++G(d,p) basis set for 5-bromoisoquinoline (5-BIQ), 5-aminoisoquinoline (5-AIQ), 5-nitroisoquinoline (5-NIQ), 5-methylisoquinoline (5-MIQ), 5-chloroisoquinoline (5-CIQ) and 5-methoxyisoquinoline (5-MXIQ) in ten solvents with a wide range of dielectric constants. In this paper, we report electrostatic, dispersion and repulsive interaction components of Gibb's free energy of solvation along with cavitation energies for these six systems. The induced dipole moments of these six compounds in ten solvents are calculated for the three solutes. The interaction energies of the systems are discussed in terms of dielectric constant, index of refraction and surface tension of the solvents. The influence of substituent at 5-position of isoquinoline molecule on the solubility property is investigated.
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