Substituent effects in the mechanism of mono-substituted acetylene trimerization: A topological analysis of the electron localization function

Oscar Donoso-Tauda, Arie Aizman, Carlos A. Escobar, Juan C. Santos

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

8 Citas (Scopus)

Resumen

The reaction mechanism of the mono-substituted acetylenes trimerization has been analysed by means of the electron localization function (ELF). The trimerization reactions were characterized in six domains of structural stability of ELF along the IRC pathway. Substituent effects are shown to be varied and important along the IRC. Among the substituent considered in this study (F, CN, COH and OH), Formyl, the most relevant, promotes reactant stabilization by hydrogen interaction, decreases close shell interactions, increases the distortion energy in the first step, and provides the highest stabilization by aromaticity.

Idioma originalInglés
Páginas (desde-hasta)219-223
Número de páginas5
PublicaciónChemical Physics Letters
Volumen469
N.º1-3
DOI
EstadoPublicada - 3 feb 2009

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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