Topological Analysis of the Fukui Function

P. Fuentealba, C. Cardenas, R. Pino-Rios, W. Tiznado

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

14 Citations (Scopus)

Abstract

In this work, the Fukui function will be analyzed using the framework of the topological analysis. First, the Fukui function will be introduced as part of the Density Functional Theory of Chemical Reactivity, and its chemical interpretation will be discussed. Then, some applications showing the importance of the topological analysis will be presented. The applications cover from acids and basis of Lewis, substituted benzenes and as an orientation predictor for the most favorable interaction between clusters (used as building blocks) to form larger structures.

Original languageEnglish
Title of host publicationChallenges and Advances in Computational Chemistry and Physics
PublisherSpringer Heidelberg
Pages227-241
Number of pages15
DOIs
Publication statusPublished - 1 Jan 2016

Publication series

NameChallenges and Advances in Computational Chemistry and Physics
Volume22
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483

Keywords

  • Electron Localization Function
  • Frontier Molecular Orbital
  • Fukui Function
  • Reactive Atom
  • Topological Analysis

ASJC Scopus subject areas

  • Computer Science Applications
  • Chemistry (miscellaneous)
  • Physics and Astronomy (miscellaneous)

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