Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?

Research output: Contribution to journalArticlepeer-review

Abstract

The reason why the local softness (LS) and the local hyper-softness (LHS) allow comparisons of local reactivities among molecular systems of similar or different sizes is analyzed. We evidenced this scaling behavior on these functions by means of their working formulae. This feature bases on the scaling capacity of LS and LHS according to the molecular size. The Fukui function (FF), and the dual descriptor (DD) do not satisfy that property.

Original languageEnglish
Pages (from-to)461-475
Number of pages15
JournalJournal of Mathematical Chemistry
Volume62
Issue number2
DOIs
Publication statusAccepted/In press - 2023

Keywords

  • Conceptual DFT
  • Dual descriptor
  • Fukui function
  • Local hyper-softness
  • Local softness
  • Size consistency

ASJC Scopus subject areas

  • General Chemistry
  • Applied Mathematics

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