Polarizable continuum solvation model analysis of halogen substituted 6-nitropyridines

Mahalakshmi, S. and Mohamed, R. Raj and Kannappan, V. and Sathyanarayanamoorthi, V. (2014) Polarizable continuum solvation model analysis of halogen substituted 6-nitropyridines. INDIAN JOURNAL OF PURE & APPLIED PHYSICS, 52.0 (1). pp. 19-23. ISSN 0019-5596

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Abstract

The conductor-like Polarizable Continuum Salvation 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 (mu) and first hyperpolarizability (beta) 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-nitropyridine
Depositing User: Unnamed user with email techsupport@mosys.org
Last Modified: 06 Feb 2026 07:13
URI: https://ir.vmrfdu.edu.in/id/eprint/7077

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