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

doi:10.1039/c5cp02006a

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

Facultad Ciencias Exactas

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

14 Citas (Scopus)

Resumen

The potential energy surfaces (PESs) of Li_n(BH)₅^n-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)₅^6- 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 original	Inglés
Páginas (desde-hasta)	19602-19606
Número de páginas	5
Publicación	Physical Chemistry Chemical Physics
Volumen	17
N.º	29
DOI	https://doi.org/10.1039/c5cp02006a
Estado	Publicada - 7 ago. 2015

Áreas temáticas de ASJC Scopus

Física y Astronomía General
Química física y teórica

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10.1039/c5cp02006a

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title = "Li7(BH)5+: a new thermodynamically favored star-shaped molecule",

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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AU - Torres-Vega, Juan J.

AU - Vásquez-Espinal, Alejandro

AU - Beltran, Maria J.

AU - Ruiz, Lina

AU - Islas, Rafael

AU - Tiznado, William

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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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