Sathyanarayanamoorthi, V (2007) Solvation analysis of halogenated ethynyl benzenes. Journal of Molecular Liquids, 135. pp. 86-89. ISSN 0167-7322/$

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Abstract

The quantum mechanical solvation analysis accounts for electric and electrostatic components of solvation by microscopic surface tension.
Solvation analyses are performed for halogenated ethynyl benzene. Free energies, electrostatic interaction, dispersion energy, repulsion energy are
calculated. 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 test set consists of sixteen solvents of various range of dielectric
constant.

Item Type: Article
Uncontrolled Keywords: Solvation analysis; Ethynyl; Electrostatic
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Mr Team Mosys
Date Deposited: 08 Apr 2023 03:56
Last Modified: 08 Apr 2023 03:56
URI: http://ir.psgcas.ac.in/id/eprint/1865

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