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

Producción científica: Contribución a los tipos de informe/libroCapítulorevisión exhaustiva

2 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Título de la publicación alojadaChemical Reactivity
Subtítulo de la publicación alojadaVolume 1: Theories and Principles
EditorialElsevier
Páginas465-481
Número de páginas17
Volumen1
ISBN (versión digital)9780323902571
ISBN (versión impresa)9780323906128
DOI
EstadoPublicada - 1 ene. 2023

Áreas temáticas de ASJC Scopus

  • Química General

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