Designing 3-D molecular stars

William Tiznado, Nancy Perez-Peralta, Rafael Islas, Alejandro Toro-Labbe, Jesus M. Ugalde, Gabriel Merino

Resultado de la investigación: Contribución a una revistaArtículo

63 Citas (Scopus)

Resumen

We have explored in detail the potential energy surfaces of the Si 5Lin5-6 (n = 5-7) systems. We found that it is feasible to design three-dimensional star-like silicon structures using the appropriate ligands. The global minimum structure for Si5Li 7+ has a perfect seven-peak star-like structure. The title compounds comprise, essentially, the Si56- ring interacting with lithium cations. The ionic character of the Si-Li interactions induces the formation of a bridged structure. Concomitantly, our calculations show that the reduction of the Pauli repulsion and the maximization of the orbital contribution are also significant for the star-like structure formation. Additionally, the MO analysis of the systems suggests that the role of the lithium atoms is to provide the precise number of electrons to the central Si5 unit. This is confirmed by the magnetic properties, which show that electron delocalization enhances the stability of the star-like structures proposed here.

Idioma originalInglés
Páginas (desde-hasta)9426-9431
Número de páginas6
PublicaciónJournal of the American Chemical Society
Volumen131
N.º26
DOI
EstadoPublicada - 8 jul 2009

Áreas temáticas de ASJC Scopus

  • Catálisis
  • Química (todo)
  • Bioquímica
  • Química de coloides y superficies

Huella Profundice en los temas de investigación de 'Designing 3-D molecular stars'. En conjunto forman una huella única.

  • Citar esto

    Tiznado, W., Perez-Peralta, N., Islas, R., Toro-Labbe, A., Ugalde, J. M., & Merino, G. (2009). Designing 3-D molecular stars. Journal of the American Chemical Society, 131(26), 9426-9431. https://doi.org/10.1021/ja903694d