Sathyanarayanamoorthi, V (2012) Studies on free energy of solvation of certain nitrogen containing heterocyclic compounds. Thermochimica Acta. pp. 32-38. ISSN 0040-6031

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Abstract

Polarizable continuum model has been used to account for solvent effects in binary mixtures containing
six nitrogen containing heterocyclic compounds. The solutes considered in the present investigation are
chloroindole (CI), bromoindole (BI), 1-chlorobenzo 1,3-diazole (CD), 1-bromobenzo 1,3-diazole (BD), 1-
chlorobenzo 1,2,3-triazole (CT) and 1-bromobenzo 1,2,3 triazole (BT). Electrostatic interaction, dispersion
and repulsive energies are calculated for these systems. Free energy of solvation of these six solutes in
different solvents is theoretically computed and correlated with the physical properties of the solvents.
Induced dipole moments are computed for the six molecules in various solvents.

Item Type: Article
Uncontrolled Keywords: Free energy of solution Cavitation enthalpy PCM solvation analysis Halo derivatives Nitrogen containing heterocyclics
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Mr Team Mosys
Date Deposited: 06 Apr 2023 09:15
Last Modified: 06 Apr 2023 09:15
URI: http://ir.psgcas.ac.in/id/eprint/1861

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