Fukui function

In computational chemistry, the Fukui function or frontier function is a function that describes the electron density in a frontier orbital, as a result of a small change in the total number of electrons.[1] The condensed Fukui function or condensed reactivity indicator is the same idea, but applied to an atom within a molecule, rather than a point in three-dimensional space.

The Fukui function allows one to predict, using density functional theory, where the most electrophilic and nucleophilic sites of a molecule are.[2]

  1. ^ IUPAC, Compendium of Chemical Terminology, 2nd ed. (the "Gold Book") (1997). Online corrected version: (2006–) "frontier function". doi:10.1351/goldbook.FT07039
  2. ^ Ayers, P. W.; Yang, W.; Bartolotti, L. J. (2010). "18. Fukui Function". In Chatteraj, P. K. (ed.). Chemical Reactivity Theory: A DFT View (reprint). CRC Press. ISBN 9781420065435.