Li7(BH)5+: a new thermodynamically favored star-shaped molecule

Juan J. Torres-Vega, Alejandro Vásquez-Espinal, Maria J. Beltran, Lina Ruiz, Rafael Islas, William Tiznado

Resultado de la investigación: Article

8 Citas (Scopus)

Resumen

The potential energy surfaces (PESs) of Lin(BH)5n-6 systems (where n = 5, 6, and 7) were explored using the gradient embedded genetic algorithm (GEGA) program, in order to find their global minima conformations. This search predicts that the lowest-energy isomers of Li6(BH)5 and Li7(BH)5+ contain a (BH)56- pentagonal fragment, which is isoelectronic and structurally analogous to the prototypical aromatic hydrocarbon anion C5H5-. Li7(BH)5+, along with Li7C5+, Li7Si5+ and Li7Ge5+, joins a select group of clusters that adopt a seven-peak star-shape geometry, which is favored by aromaticity in the central five-membered ring, and by the preference of Li atoms for bridging positions. The theoretical analysis of chemical bonding, based on magnetic criteria, supports the notion that electronic delocalization is an important stabilization factor in all these star-shaped clusters.

Idioma originalEnglish
Páginas (desde-hasta)19602-19606
Número de páginas5
PublicaciónPhysical Chemistry Chemical Physics
Volumen17
N.º29
DOI
EstadoPublished - 7 ago 2015

Huella dactilar

Stars
Aromatic Hydrocarbons
stars
Potential energy surfaces
Molecules
genetic algorithms
Isomers
Anions
Conformations
molecules
isomers
Stabilization
hydrocarbons
stabilization
Genetic algorithms
potential energy
fragments
anions
Atoms
gradients

ASJC Scopus subject areas

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

Citar esto

Torres-Vega, Juan J. ; Vásquez-Espinal, Alejandro ; Beltran, Maria J. ; Ruiz, Lina ; Islas, Rafael ; Tiznado, William. / Li7(BH)5+ : a new thermodynamically favored star-shaped molecule. En: Physical Chemistry Chemical Physics. 2015 ; Vol. 17, N.º 29. pp. 19602-19606.
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abstract = "The potential energy surfaces (PESs) of Lin(BH)5n-6 systems (where n = 5, 6, and 7) were explored using the gradient embedded genetic algorithm (GEGA) program, in order to find their global minima conformations. This search predicts that the lowest-energy isomers of Li6(BH)5 and Li7(BH)5+ contain a (BH)56- pentagonal fragment, which is isoelectronic and structurally analogous to the prototypical aromatic hydrocarbon anion C5H5-. Li7(BH)5+, along with Li7C5+, Li7Si5+ and Li7Ge5+, joins a select group of clusters that adopt a seven-peak star-shape geometry, which is favored by aromaticity in the central five-membered ring, and by the preference of Li atoms for bridging positions. The theoretical analysis of chemical bonding, based on magnetic criteria, supports the notion that electronic delocalization is an important stabilization factor in all these star-shaped clusters.",
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Torres-Vega, JJ, Vásquez-Espinal, A, Beltran, MJ, Ruiz, L, Islas, R & Tiznado, W 2015, 'Li7(BH)5+: a new thermodynamically favored star-shaped molecule', Physical Chemistry Chemical Physics, vol. 17, n.º 29, pp. 19602-19606. https://doi.org/10.1039/c5cp02006a

Li7(BH)5+ : a new thermodynamically favored star-shaped molecule. / Torres-Vega, Juan J.; Vásquez-Espinal, Alejandro; Beltran, Maria J.; Ruiz, Lina; Islas, Rafael; Tiznado, William.

En: Physical Chemistry Chemical Physics, Vol. 17, N.º 29, 07.08.2015, p. 19602-19606.

Resultado de la investigación: Article

TY - JOUR

T1 - Li7(BH)5+

T2 - a new thermodynamically favored star-shaped molecule

AU - Torres-Vega, Juan J.

AU - Vásquez-Espinal, Alejandro

AU - Beltran, Maria J.

AU - Ruiz, Lina

AU - Islas, Rafael

AU - Tiznado, William

PY - 2015/8/7

Y1 - 2015/8/7

N2 - The potential energy surfaces (PESs) of Lin(BH)5n-6 systems (where n = 5, 6, and 7) were explored using the gradient embedded genetic algorithm (GEGA) program, in order to find their global minima conformations. This search predicts that the lowest-energy isomers of Li6(BH)5 and Li7(BH)5+ contain a (BH)56- pentagonal fragment, which is isoelectronic and structurally analogous to the prototypical aromatic hydrocarbon anion C5H5-. Li7(BH)5+, along with Li7C5+, Li7Si5+ and Li7Ge5+, joins a select group of clusters that adopt a seven-peak star-shape geometry, which is favored by aromaticity in the central five-membered ring, and by the preference of Li atoms for bridging positions. The theoretical analysis of chemical bonding, based on magnetic criteria, supports the notion that electronic delocalization is an important stabilization factor in all these star-shaped clusters.

AB - The potential energy surfaces (PESs) of Lin(BH)5n-6 systems (where n = 5, 6, and 7) were explored using the gradient embedded genetic algorithm (GEGA) program, in order to find their global minima conformations. This search predicts that the lowest-energy isomers of Li6(BH)5 and Li7(BH)5+ contain a (BH)56- pentagonal fragment, which is isoelectronic and structurally analogous to the prototypical aromatic hydrocarbon anion C5H5-. Li7(BH)5+, along with Li7C5+, Li7Si5+ and Li7Ge5+, joins a select group of clusters that adopt a seven-peak star-shape geometry, which is favored by aromaticity in the central five-membered ring, and by the preference of Li atoms for bridging positions. The theoretical analysis of chemical bonding, based on magnetic criteria, supports the notion that electronic delocalization is an important stabilization factor in all these star-shaped clusters.

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