Stabilizing carbon-lithium stars

Nancy Perez-Peralta, Maryel Contreras, William Tiznado, John Stewart, Kelling J. Donald, Gabriel Merino

Resultado de la investigación: Article

30 Citas (Scopus)

Resumen

We have explored in silico the potential energy surfaces of the C 5Linn-6 (n = 5, 6, and 7) clusters using the Gradient Embedded Genetic Algorithm (GEGA) and other computational strategies. The most stable forms of C5Li5- and C 5Li6 are two carbon chains linked by two lithium atoms in a persistent seven membered ring capped by two Li atoms. The other Li atoms are arrayed on the edge of the seven membered ring. In contrast, the global minimum structure for C5Li7+ is a bicapped star of D5h symmetry. The molecular orbital analysis and computed magnetic field data suggest that electron delocalization, as well as the saturation of the apical positions of the five-membered carbon ring with lithium atoms in C5Li7+ plays a key role in the stabilization of the carbon-lithium star. In fact, the planar star sub-structure for the carbon ring are unstable without the apical caps. This is also what has been found for the Si analogues. The split of the Bindz in its σ- and π-contribution indicates that C5Li7+ is a π-aromatic and σ-nonaromatic system.

Idioma originalEnglish
Páginas (desde-hasta)12975-12980
Número de páginas6
PublicaciónPhysical Chemistry Chemical Physics
Volumen13
N.º28
DOI
EstadoPublished - 28 jul 2011

Huella dactilar

Lithium
Stars
Carbon
lithium
stars
Atoms
carbon
rings
atoms
Potential energy surfaces
Molecular orbitals
caps
genetic algorithms
molecular orbitals
Stabilization
stabilization
Genetic algorithms
potential energy
analogs
Magnetic fields

ASJC Scopus subject areas

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

Citar esto

Perez-Peralta, N., Contreras, M., Tiznado, W., Stewart, J., Donald, K. J., & Merino, G. (2011). Stabilizing carbon-lithium stars. Physical Chemistry Chemical Physics, 13(28), 12975-12980. https://doi.org/10.1039/c1cp21061k
Perez-Peralta, Nancy ; Contreras, Maryel ; Tiznado, William ; Stewart, John ; Donald, Kelling J. ; Merino, Gabriel. / Stabilizing carbon-lithium stars. En: Physical Chemistry Chemical Physics. 2011 ; Vol. 13, N.º 28. pp. 12975-12980.
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Perez-Peralta, N, Contreras, M, Tiznado, W, Stewart, J, Donald, KJ & Merino, G 2011, 'Stabilizing carbon-lithium stars', Physical Chemistry Chemical Physics, vol. 13, n.º 28, pp. 12975-12980. https://doi.org/10.1039/c1cp21061k

Stabilizing carbon-lithium stars. / Perez-Peralta, Nancy; Contreras, Maryel; Tiznado, William; Stewart, John; Donald, Kelling J.; Merino, Gabriel.

En: Physical Chemistry Chemical Physics, Vol. 13, N.º 28, 28.07.2011, p. 12975-12980.

Resultado de la investigación: Article

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AU - Merino, Gabriel

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N2 - We have explored in silico the potential energy surfaces of the C 5Linn-6 (n = 5, 6, and 7) clusters using the Gradient Embedded Genetic Algorithm (GEGA) and other computational strategies. The most stable forms of C5Li5- and C 5Li6 are two carbon chains linked by two lithium atoms in a persistent seven membered ring capped by two Li atoms. The other Li atoms are arrayed on the edge of the seven membered ring. In contrast, the global minimum structure for C5Li7+ is a bicapped star of D5h symmetry. The molecular orbital analysis and computed magnetic field data suggest that electron delocalization, as well as the saturation of the apical positions of the five-membered carbon ring with lithium atoms in C5Li7+ plays a key role in the stabilization of the carbon-lithium star. In fact, the planar star sub-structure for the carbon ring are unstable without the apical caps. This is also what has been found for the Si analogues. The split of the Bindz in its σ- and π-contribution indicates that C5Li7+ is a π-aromatic and σ-nonaromatic system.

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Perez-Peralta N, Contreras M, Tiznado W, Stewart J, Donald KJ, Merino G. Stabilizing carbon-lithium stars. Physical Chemistry Chemical Physics. 2011 jul 28;13(28):12975-12980. https://doi.org/10.1039/c1cp21061k