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

Rafael Islas, Thomas Heine, Gabriel Merino

Resultado de la investigación: Article

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

Huella dactilar

Magnetic fields
Electrons
magnetic fields
Molecular dynamics
Cones
cones
electrons
molecular dynamics
gradients
rings
Computer simulation
simulation

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Citar esto

Islas, Rafael ; Heine, Thomas ; Merino, Gabriel. / Structure and electron delocalization in Al4 2- and Al4 4- En: Journal of Chemical Theory and Computation. 2007 ; Vol. 3, N.º 3. pp. 775-781.
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Structure and electron delocalization in Al4 2- and Al4 4- . / Islas, Rafael; Heine, Thomas; Merino, Gabriel.

En: Journal of Chemical Theory and Computation, Vol. 3, N.º 3, 05.2007, p. 775-781.

Resultado de la investigación: Article

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