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: Contribución a una revistaArtículo

9 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 originalInglés
Páginas (desde-hasta)19602-19606
Número de páginas5
PublicaciónPhysical Chemistry Chemical Physics
Volumen17
N.º29
DOI
EstadoPublicada - 7 ago 2015

Áreas temáticas de ASJC Scopus

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

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