Effect of solvation on the condensed Fukui function and the generalized philicity index

Abstract

Condensed Fukui functions (FF) and philicity provide vital information about functionally reactive sites in molecules. The effect of solvation on the condensed FF and philicity has been assessed by computing these local quantities in both gas and solvent media. The various population schemes used to calculate condensed quantities have several limitations viz., computational time, multiplicity problem and interpretation of negative values. To overcome this we used the direct method to evaluate the condensed quantities in both gas and solvent media. Hirshfeld population scheme has also been employed to avoid negative FF values. The implications of the results are discussed.