Applications of the conceptual density functional theory indices to organic chemistry reactivity

Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez

Research output: Contribution to journalReview articlepeer-review

331 Citations (Scopus)

Abstract

Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein, global quantities like the electronic chemical potential μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices like the electrophilic Pk+ and nucleophilic Pk- Parr functions, as the most relevant indices for the study of organic reactivity, are discussed.

Original languageEnglish
Article number748
JournalMolecules
Volume21
Issue number6
DOIs
Publication statusPublished - 1 Jun 2016

Keywords

  • Conceptual DFT
  • Electrophilicity
  • Molecular electron density theory
  • Nucleophilicity
  • Parr functions
  • Reactivity indices

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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