Boron rings enclosing planar hypercoordinate group 14 elements

Rafael Islas, Thomas Heine, Keigo Ito, Paul V.R. Schleyer, Gabriel Merino

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

128 Citas (Scopus)

Resumen

Sets of boron rings enclosing planar hypercoordinate group 14 elements (ABn(n-8)); A = group 14 element; n = 6-10) are designed systematically based on geometrical and electronic fit principles: the size of a boron ring must accommodate the central atom comfortably. The electronic structures of the planar minima with hypercoordinate group 14 elements are doubly aromatic with six π and six in-plane radial MO systems (radial MOs are comprised of boron p orbitals pointing toward the ring center). This is confirmed by induced magnetic field and nucleus-independent chemical shift (NICS) computations. The weakness of the "partial" A-B bonds is compensated by their unusually large number. Although a C7v pyramidal SiB8 structure is more stable than the D8h isomer, Born-Oppenheimer molecular dynamics simulations show the resistance of the D8h local minimum against deformation and isomerization. Such evidence of the viability of the boron ring minima with group 14 elements encourages experimental realization.

Idioma originalInglés
Páginas (desde-hasta)14767-14774
Número de páginas8
PublicaciónJournal of the American Chemical Society
Volumen129
N.º47
DOI
EstadoPublicada - 28 nov. 2007

Áreas temáticas de ASJC Scopus

  • Catálisis
  • Química General
  • Bioquímica
  • Química de coloides y superficies

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