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

Authors :
Torres-Vega, Juan J.
Vásquez-Espinal, Alejandro
Beltran, Maria J.
Ruiz, Lina
Islas, Rafael
Tiznado, William
Source :
Physical Chemistry Chemical Physics (PCCP); 8/7/2015, Vol. 17 Issue 29, p19602-19606, 5p
Publication Year :
2015

Abstract

The potential energy surfaces (PESs) of Li<subscript>n</subscript>(BH)<subscript>5</subscript><superscript>n−6</superscript> 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<subscript>6</subscript>(BH)<subscript>5</subscript> and Li<subscript>7</subscript>(BH)<subscript>5</subscript><superscript>+</superscript> contain a (BH)<subscript>5</subscript><superscript>6−</superscript> pentagonal fragment, which is isoelectronic and structurally analogous to the prototypical aromatic hydrocarbon anion C<subscript>5</subscript>H<subscript>5</subscript><superscript>−</superscript>. Li<subscript>7</subscript>(BH)<subscript>5</subscript><superscript>+</superscript>, along with Li<subscript>7</subscript>C<subscript>5</subscript><superscript>+</superscript>, Li<subscript>7</subscript>Si<subscript>5</subscript><superscript>+</superscript> and Li<subscript>7</subscript>Ge<subscript>5</subscript><superscript>+</superscript>, 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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
14639076
Volume :
17
Issue :
29
Database :
Complementary Index
Journal :
Physical Chemistry Chemical Physics (PCCP)
Publication Type :
Academic Journal
Accession number :
108382236
Full Text :
https://doi.org/10.1039/c5cp02006a