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

Exact Sciences School

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	19602-19606
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	17
Issue number	29
DOIs	https://doi.org/10.1039/c5cp02006a
Publication status	Published - 7 Aug 2015

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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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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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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ER -

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

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