New insights from a bonding evolution theory based on the topological analysis of the electron localization function

Eduardo Chamorro, Cristian Guerra, Leandro Ayarde-Henríquez, Mario Duque-Noreña, Patricia Pérez, Elizabeth Rincón

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

1 Citation (Scopus)

Abstract

This chapter reviews some basic ideas behind the so-called bonding evolution theory (BET) framework, i.e., the combined topological analysis of the electron localization function (ELF) and Thom's catastrophe theory. Discussion is focused on recent applications within the realm of both thermal and photochemically-induced pericyclic reactions. We stress that the correctness of the representation of the local character of the Electron Localization Function (ELF) will depend on correctly identifying the associated elementary catastrophe. This fact demands the ability to identify the control parameters. Hence, we explore the idea of following the evolution of the determinant of the Hessian matrix and the relative mobility of specific critical points as a proper tool for identifying the type of bifurcation catastrophe featuring any chemical bonding event.

Original languageEnglish
Title of host publicationChemical Reactivity
Subtitle of host publicationVolume 1: Theories and Principles
PublisherElsevier
Pages465-481
Number of pages17
Volume1
ISBN (Electronic)9780323902571
ISBN (Print)9780323906128
DOIs
Publication statusPublished - 1 Jan 2023

Keywords

  • Catastrophe theory
  • Chemical bonding
  • Electron localization function (ELF)
  • Fold catastrophe
  • Pericyclic reactions
  • Topological analysis
  • Universal unfoldings

ASJC Scopus subject areas

  • General Chemistry

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