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: Article

30 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 originalEnglish
Páginas (desde-hasta)4620-4624
Número de páginas5
PublicaciónPhysical Chemistry Chemical Physics
Volumen17
N.º6
DOI
EstadoPublished - 14 feb 2015

Huella dactilar

Potential energy surfaces
Carbon
Derivatives
Atoms
carbon
Lithium
Cations
Gases
potential energy
Magnetic fields
Electrons
acceptability
atoms
lithium
vapor phases
cations
magnetic fields
electrons
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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
Grande-Aztatzi, Rafael ; Cabellos, José Luis ; Islas, Rafael ; Infante, Ivan ; Mercero, José M. ; Restrepo, Albeiro ; Merino, Gabriel. / Planar pentacoordinate carbons in CBe5 4- derivatives. En: Physical Chemistry Chemical Physics. 2015 ; Vol. 17, N.º 6. pp. 4620-4624.
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abstract = "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.",
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Grande-Aztatzi, R, Cabellos, JL, Islas, R, Infante, I, Mercero, JM, Restrepo, A & Merino, G 2015, 'Planar pentacoordinate carbons in CBe5 4- derivatives', Physical Chemistry Chemical Physics, vol. 17, n.º 6, pp. 4620-4624. https://doi.org/10.1039/c4cp05659k

Planar pentacoordinate carbons in CBe5 4- derivatives. / Grande-Aztatzi, Rafael; Cabellos, José Luis; Islas, Rafael; Infante, Ivan; Mercero, José M.; Restrepo, Albeiro; Merino, Gabriel.

En: Physical Chemistry Chemical Physics, Vol. 17, N.º 6, 14.02.2015, p. 4620-4624.

Resultado de la investigación: Article

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AU - Grande-Aztatzi, Rafael

AU - Cabellos, José Luis

AU - Islas, Rafael

AU - Infante, Ivan

AU - Mercero, José M.

AU - Restrepo, Albeiro

AU - Merino, Gabriel

PY - 2015/2/14

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N2 - 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.

AB - 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.

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Grande-Aztatzi R, Cabellos JL, Islas R, Infante I, Mercero JM, Restrepo A y otros. Planar pentacoordinate carbons in CBe5 4- derivatives. Physical Chemistry Chemical Physics. 2015 feb 14;17(6):4620-4624. https://doi.org/10.1039/c4cp05659k