Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited

The fundamental principles of density functional theory are applied to achieve a better understanding of various theoretical tools for describing chemical reactivity. Emphasis is given to the Fukui function, the central site reactivity index of density functional theory, which is approached through its own variational principle. A maximum hardness principle is then developed and discussed. To make contact with an earlier proof of a maximum …