Theoretical Chemistry Accounts

, 136:19

The local response of global descriptors

  • Farnaz Heidar-Zadeh
  • Stijn Fias
  • Esteban Vöhringer-Martinez
  • Toon Verstraelen
  • Paul W. Ayers
Regular Article
  • 203 Downloads
Part of the following topical collections:
  1. Festschrift in honour of A. Vela

Abstract

We consider the problem of defining an appropriate local descriptor corresponding to an arbitrary global descriptor. Although it does not seem easy to rigorously and uniquely define local analogues of derived global descriptors (e.g., the electrophilicity) or the fundamental global descriptors associated with the canonical ensemble (e.g., the hardness), the local response of these global descriptors can be defined unambiguously. We look at the local response of the global electrophilicity and compare it to the conventional, ad hoc, definition of the local electrophilicity. The local response of global nucleofugality and electrofugality is also discussed.

Keywords

Conceptual density functional theory Electrophilicity Local reactivity descriptor Response function Chemical reactivity indicator 

Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  1. 1.Department of Chemistry and Chemical BiologyMcMaster UniversityHamiltonCanada
  2. 2.Department of Inorganic and Physical ChemistryGhent UniversityGhentBelgium
  3. 3.Center for Molecular ModelingGhent UniversityZwijnaardeBelgium
  4. 4.General Chemistry (ALGC)Vrije Universiteit BrusselBrusselsBelgium
  5. 5.Departamento de Físico-Química, Facultad de Ciencias QuímicasUniversidad de ConcepciónConcepciónChile

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