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<strong>Polarizable continuum solvation model analysis of halogen substituted 6-nitropyridines</strong>

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Title Statement <strong>Polarizable continuum solvation model analysis of halogen substituted 6-nitropyridines</strong>
 
Added Entry - Uncontrolled Name Kannappan, Venu ; Presidency college
College funds for research
 
Uncontrolled Index Term solvation analysis
PCM solvation analysis; 2-chloro-6-nitropyridine; 2-bromo-6-nitro- pyridine
 
Summary, etc. <strong><span lang="&quot;EN-US&quot;">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 (<span lang="&quot;EN-US&quot;">m<span lang="&quot;EN-US&quot;">) and first hyperpolarizability (<span lang="&quot;EN-US&quot;">b<span lang="&quot;EN-US&quot;">) of solute in pure state and in the presence of solvents are computed and discussed for these systems. </span></span></span></span></span></strong>
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2015-05-27 10:56:14
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJPAP/article/view/2301
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 52, ##issue.no## 1 (2014): Indian Journal of Pure & Applied Physics
 
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