An electron localization function study of the trimerization of acetylene: Reaction mechanism and development of aromaticity

Juan C. Santos, Victor Polo, Juan Andrés

Resultado de la investigación: Article

49 Citas (Scopus)

Resumen

The reaction mechanism and the development of the aromaticity along the trimerization of acetylene to yield benzene have been analyzed by means of use of the electron localization function (ELF) and the catastrophe theory. The electronic rearrangements associated to bond breaking/forming processes are characterized by four catastrophes, which determine five domains of structural stability of the ELF topology along the intrinsic reaction path. The analysis of the ELF separated into in-plane (σ) and out-of-plane (π) contributions shows that the transition structure (TS) has a low σ electron delocalization, being π-aromaticity developed at the final stage of the reaction.

Idioma originalEnglish
Páginas (desde-hasta)393-397
Número de páginas5
PublicaciónChemical Physics Letters
Volumen406
N.º4-6
DOI
EstadoPublished - 2 may 2005

Huella dactilar

Acetylene
acetylene
Electrons
electrons
catastrophe theory
structural stability
Electron transitions
Benzene
topology
benzene
Topology
electronics

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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An electron localization function study of the trimerization of acetylene : Reaction mechanism and development of aromaticity. / Santos, Juan C.; Polo, Victor; Andrés, Juan.

En: Chemical Physics Letters, Vol. 406, N.º 4-6, 02.05.2005, p. 393-397.

Resultado de la investigación: Article

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AU - Polo, Victor

AU - Andrés, Juan

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AB - The reaction mechanism and the development of the aromaticity along the trimerization of acetylene to yield benzene have been analyzed by means of use of the electron localization function (ELF) and the catastrophe theory. The electronic rearrangements associated to bond breaking/forming processes are characterized by four catastrophes, which determine five domains of structural stability of the ELF topology along the intrinsic reaction path. The analysis of the ELF separated into in-plane (σ) and out-of-plane (π) contributions shows that the transition structure (TS) has a low σ electron delocalization, being π-aromaticity developed at the final stage of the reaction.

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