Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/25142
Title: Polarizable continuum solvation model analysis of halogen substituted 6-nitropyridines
Authors: Mahalakshmi, S
Mohamed, R Raj
Kannappan, V
Sathyanarayanamoorthi, V
Keywords: PCM solvation analysis;2-Chloro-6-nitropyridine;2-Bromo-6-nitropyridine
Issue Date: Jan-2014
Publisher: NISCAIR-CSIR, India
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.
Page(s): 19-23
URI: http://hdl.handle.net/123456789/25142
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections:IJPAP Vol.52(01) [January 2014]

Files in This Item:
File Description SizeFormat 
IJPAP 52(1) 19-23.pdf154.8 kBAdobe PDFView/Open


Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.