Sathyanarayanamoorthi, V (2014) Polarizable continuum solvation model analysis of halogen substituted 6-nitropyridines. Indian Journal of Pure and Applied Physics, 52 (1). pp. 19-23.
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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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PCM solvation analysis; 2-chloro-6-nitropyridine; 2-bromo-6-nitro- pyridine |
| Divisions: | PSG College of Arts and Science > Department of Physics |
| Depositing User: | Mr Team Mosys |
| Date Deposited: | 06 Apr 2023 08:55 |
| Last Modified: | 06 Apr 2023 08:55 |
| URI: | http://ir.psgcas.ac.in/id/eprint/1859 |
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