Sathyanarayanamoorthi, V (2011) Solvation analysis of halogenated 3-phenyl 5-amino pyrazoles. Journal of Molecular Liquids. pp. 125-129. ISSN 0167-7322

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Abstract

Quantum mechanical solvation analysis accounts for electric and electro static components of solvation by
microscopic surface tension. Solvation analysis is performed for two halo substituted phenyl 1H pyrazole-5
amines in different solvents. The free energy and its components such as electrostatic interaction, dispersion
energy, and repulsion energy are computed. The systematic comparison of the electrostatic contribution of
the free energy of solvation is carried out from the self-consistent reaction field. The effects of cavities and the
dipole moments are examined. The investigated set consists of ten solvents with wide range of dielectric
constant.

Item Type: Article
Uncontrolled Keywords: Solvation Electrostatic Free energy Cavitation
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Mr Team Mosys
Date Deposited: 06 Apr 2023 09:43
Last Modified: 06 Apr 2023 09:43
URI: http://ir.psgcas.ac.in/id/eprint/1863

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