Condensed Fukui function: dependency on atomic charges

Abstract

Abstract The condensed Fukui functions have been calculated using the Mulliken population analysis (MPA) and natural population analysis (NPA) schemes for the molecules BH2F, BH2Cl and trans and cis forms of the FC(O)OF and nitrosoethylene molecules and another isomer of nitrosoethylene, oxazete. The changes in the relative reactive sites of these molecules due to the MPA and NPA schemes have been reported. The basis set dependence of the condensed Fukui functions have also been studied. The concept of a larger condensed Fukui function for higher reactivities has been verified for the nitrosoethylene molecule.