Assessment of the importance of the solvent in the calculation of condensed Fukui function: a self-consistent reaction field calculation study

摘要

The condensed Fukui function is used as a descriptor in quantitative structure-activity relationships. It is a well-known fact that the rate of a reaction is influenced by the presence of the solvent system associated with the molecules. In this investigation, the importance of a solvent in the calculation of the condensed Fukui function has been assessed with the help of a self-consistent reaction field method using Hartree-Fock theory. In contrast to an earlier observation from a molecular electrostatic potential, the simultaneous enhancement of reactivity of atoms is not evident from the calculated Fukui function values in the presence of a solvent.