Condensed descriptors for reactivity: A methodological study

Directly derived from density functional theory, the Fukui functions and the dual descriptor constitute powerful tools to get an insight into the chemical reactivity of a molecular system allowing to distinguish electrophilic and nucleophilic regions. For a set of organic molecules, we compare the most common methods for their local evaluation, namely finite difference linearization and Koopmans approximation, and two atomic condensation schemes relying on Hirshfeld's and Bader's partitions. (C) 2012 Elsevier B. V. All rights reserved.