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Effect of solvents having different dielectric constants on reactivity: A conceptual DFT approach
Author(s) -
Kar Rahul,
Pal Sourav
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22333
Subject(s) - reactivity (psychology) , dielectric , chemistry , solvent , density functional theory , solvent effects , computational chemistry , fukui function , phase (matter) , quantum chemical , quantum chemistry , protic solvent , gas phase , thermodynamics , molecule , organic chemistry , quantum mechanics , catalysis , physics , medicine , alternative medicine , electrophile , pathology , supramolecular chemistry
Conceptual density functional theory is exploited to understand the reactivity in a medium of solvents with increasing dielectric constants. Aprotic as well as protic solvents are used for this study. It is found that the global parameters, such as chemical potential and hardness, decrease from gas phase to solvent phase with increasing dielectric constant. However, it is observed that the Fukui functions of the reactive atoms increase significantly with the dielectric constants of the aprotic solvents while for the protic solvents the variation of the reactivity indices is insignificant. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010