Structure and electron delocalization in Al4 2- and Al4 4-

Rafael Islas, Thomas Heine, Gabriel Merino

Resultado de la investigación: Contribución a una revistaArtículo

40 Citas (Scopus)

Resumen

Structure, dynamics, and electron derealization of Al4 2- and Al4 4- based clusters are investigated. Gradient-corrected Density-Functional Bom-Oppenheimer Molecular Dynamics simulations indicate that Al4 2- based clusters have a rigid planar Al framework, while the Al4 4- based moieties show large distortions from planarity. The induced magnetic field analysis of these species indicates that both systems have diatropic σ-systems, while the π-system is diatropic for Al4 2- and paratropic for Al4 4-. The total magnetic response is diatropic for Al4 2-, while Al4 4- is "bitropic": it has typical antiaromatic long-range cones, while the magnetic field in the Al4 4- ring plane is similar to that of aromatic annulenes.

Idioma originalInglés
Páginas (desde-hasta)775-781
Número de páginas7
PublicaciónJournal of Chemical Theory and Computation
Volumen3
N.º3
DOI
EstadoPublicada - may 2007

Áreas temáticas de ASJC Scopus

  • Informática aplicada
  • Química física y teórica

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