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Title: Polarizable continuum model solvation analysis of some isatin derivatives
Authors: Vidhya, P
Kannappan, V
Sathyanarayanamoorthi, V
Keywords: Polarizable continuum model analysis;Isatin;Substituent effect;Substituted isatin;Electrostatic interaction;Dispersive interaction;Repulsive interaction;Cavitation energy;Free energy
Issue Date: 12-Feb-2015
Abstract: Polarizable continuum model analysis has been carried out for 5-chloroisatin, 5-methylisatin and 5-methoxyisatin in ten solvents with a wide range of dielectric constants and at 298 K. The electrostatic, dispersion and repulsive interaction components of Gibb’s free energy of solution along with cavitation energies for these systems are computed by the B3LYP method with 6-311++G(d,p) basis set. The induced dipole moments of these compounds are also calculated for the three isatin derivatives in the studied solvents. The thermodynamic properties of the systems are discussed in terms of physical properties such as dielectric constant, index of refraction and surface tension of the solvents. The influence of substituent at 5-position on the solubility of biologically and industrially important isatin molecule is investigated.
Page(s): 179-186
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.54A(02) [February 2015]

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