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|Title:||Polarizable continuum solvation model analysis of halogen substituted 6-nitropyridines|
Mohamed, R Raj
|Keywords:||PCM solvation analysis;2-Chloro-6-nitropyridine;2-Bromo-6-nitropyridine|
|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.|
|ISSN:||0975-1041 (Online); 0019-5596 (Print)|
|Appears in Collections:||IJPAP Vol.52(01) [January 2014]|
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