Planar pentacoordinate carbons in CBe5 4- derivatives

Rafael Grande-Aztatzi, José Luis Cabellos, Rafael Islas, Ivan Infante, José M. Mercero, Albeiro Restrepo, Gabriel Merino

Resultado de la investigación: Contribución a una revistaArtículo

38 Citas (Scopus)

Resumen

The potential energy surfaces of a series of clusters with formula CBe5Lin n-4 (n = 1 to 5) have been systematically explored. Our computations show that the lithium cations preserve the CBe5 4- pentagon, such that the global minimum structure for these series of clusters has a planar pentacoordinate carbon (ppC) atom. The systems are primarily connected via a network of multicenter σ-bonds, in which the C atom acts as σ-acceptor and this acceptance of charge is balanced by the donation of the 2pz electrons to the π-cloud. The induced magnetic field analysis suggests that the clusters with formula CBe5Lin n-4 (n = 1 to 5) are fully delocalized. The fact that these ppC-containing clusters are the lowest-energy forms on the corresponding potential energy surfaces raises expectations that these species can be prepared experimentally in the gas phase.

Idioma originalInglés
Páginas (desde-hasta)4620-4624
Número de páginas5
PublicaciónPhysical Chemistry Chemical Physics
Volumen17
N.º6
DOI
EstadoPublicada - 14 feb 2015

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

Huella Profundice en los temas de investigación de 'Planar pentacoordinate carbons in CBe<sub>5</sub> <sup>4-</sup> derivatives'. En conjunto forman una huella única.

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    Grande-Aztatzi, R., Cabellos, J. L., Islas, R., Infante, I., Mercero, J. M., Restrepo, A., & Merino, G. (2015). Planar pentacoordinate carbons in CBe5 4- derivatives. Physical Chemistry Chemical Physics, 17(6), 4620-4624. https://doi.org/10.1039/c4cp05659k