Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function

Ricardo Pino-Rios, Osvaldo Yañez, Diego Inostroza, Lina Ruiz, Carlos Cardenas, Patricio Fuentealba, William Tiznado

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

13 Citas (Scopus)

Resumen

The prediction of reactivity is one of the long-standing objectives of chemistry, contributing to enforce the link between theory and experiment. In particular, the regioselectivity of aromatic molecules has motivated the proposal of different reactivity descriptors based on foundational theories, like Frontier Molecular Orbital (FMO) theory and density functional theory, to predict and rationalize such regioselectivity. This article examines cases where reactivity descriptors, based on FMO theories, are known to have failed, specifically on electrophilic aromatic substitution reactions, through a simple but effective new reactivity model: the Orbital-weighted Fukui function ((Formula presented.)) and its topological analysis. Interestingly, this descriptor proves to be effective in adequately predicting regioselectivities where other approximations failed.

Idioma originalInglés
Páginas (desde-hasta)481-488
Número de páginas8
PublicaciónJournal of Computational Chemistry
Volumen38
N.º8
DOI
EstadoPublicada - 30 mar 2017

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Matemática computacional

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