Intramolecular interactions along the reaction path of keto–enol tautomerism: Fukui functions as local softnesses and charges as local hardnesses

Abstract

This paper presents an unprecedented analysis of local hard and soft descriptors of the intramolecular reactivity along the reaction path of the keto-enol tautomerism. Different kinds of atomic charges (namely Mulliken, NPA, ESP, Hirschfeld and AIM), as descriptors of local hardness, and different kinds of condensed Fukui functions, as descriptors of local softness are tested in their ability to describe a consistent picture of internal reactivity.