Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions

The Fukui function is a frequently used DFT concept in the description of a system’s regioselective preferences to undergo electrophilic, nucleophilic, or radical attacks. Until now, this function has usually been evaluated using finite difference approximations. The first paper in this series proposed a method for obtaining the Fukui function by a direct calculation of the functional derivative of the chemical potential with respect to the external potential. This paper extends the method to condensed Fukui functions and applies it to an extensive testing set of molecules. Results are promising, which demonstrates the usefulness of the new formalism.

Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions Journal Articles