Sathyanarayanamoorthi, V (2014) Polarizable continuum model solvation analysis of certain 5-substituted isoquinoline derivatives. Journal of Molecular Liquids. pp. 123-127. ISSN 0167-7322

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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.

Item Type: Article
Uncontrolled Keywords: 5-Substituted isoquinolines PCM analysis Components ΔGsol
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Mr Team Mosys
Date Deposited: 06 Apr 2023 09:11
Last Modified: 06 Apr 2023 09:11
URI: http://ir.psgcas.ac.in/id/eprint/1860

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