Li sub(7)(BH) sub(5) super(+): a new thermodynamically favored star-shaped molecule

The potential energy surfaces (PESs) of Li sub(n)(BH) sub(5) super(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 Li sub(6)(BH)...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2015-07, Vol.17 (29), p.19602-19606
Main Authors: Torres-Vega, Juan J, Vasquez-Espinal, Alejandro, Beltran, Maria J, Ruiz, Lina, Islas, Rafael, Tiznado, William
Format: Article
Language:English
Subjects:
Anions
Clusters
Electronics
Genetic algorithms
Lithium
Rings (mathematics)
Searching
Stabilization
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The potential energy surfaces (PESs) of Li sub(n)(BH) sub(5) super(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 Li sub(6)(BH) sub(5) and Li sub(7)(BH) sub(5) super( +) contain a (BH) sub(5) super(6-) pentagonal fragment, which is isoelectronic and structurally analogous to the prototypical aromatic hydrocarbon anion C sub(5)H sub(5) super(-). Li sub(7)(BH) sub(5) super( +), along with Li sub(7)C sub(5) super(+), Li sub(7)Si sub(5) super(+) and Li sub(7)Ge sub(5) super(+), 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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp02006a