Title
Li<inf>7</inf>(BH)<inf>5</inf><sup>+</sup>: a new thermodynamically favored star-shaped molecule
Date Issued
07 August 2015
Access level
metadata only access
Resource Type
research article
Author(s)
Universidad Andres Bello
Abstract
The potential energy surfaces (PESs) of Li<inf>n</inf>(BH)<inf>5</inf><sup>n-6</sup> 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<inf>6</inf>(BH)<inf>5</inf> and Li<inf>7</inf>(BH)<inf>5</inf><sup>+</sup> contain a (BH)<inf>5</inf><sup>6-</sup> pentagonal fragment, which is isoelectronic and structurally analogous to the prototypical aromatic hydrocarbon anion C<inf>5</inf>H<inf>5</inf><sup>-</sup>. Li<inf>7</inf>(BH)<inf>5</inf><sup>+</sup>, along with Li<inf>7</inf>C<inf>5</inf><sup>+</sup>, Li<inf>7</inf>Si<inf>5</inf><sup>+</sup> and Li<inf>7</inf>Ge<inf>5</inf><sup>+</sup>, 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.
Start page
19602
End page
19606
Volume
17
Issue
29
Language
English
OCDE Knowledge area
Química física
Subjects
Scopus EID
2-s2.0-84937232530
PubMed ID
Source
Physical Chemistry Chemical Physics
ISSN of the container
14639076
Sources of information:
Directorio de Producción Científica
Scopus