Title
Fingerprints of antiaromaticity in the negative ion <tex>$(Li_{3}Al_{4})^{-}$</tex> via an ab initio quantum-chemical study of the equilibrium structure of the inhomogeneous electron liquid
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Physics
Chemistry
Source (journal)
Physics and chemistry of liquids. - London
Volume/pages
52(2014) :2 , p. 354-360
ISSN
0031-9104
ISI
000334040900015
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Fingerprints of antiaromaticity in the negative ion (Li3Al4)(-), this species being realisable via a laser vaporisation technique, are revealed by means of an ab initio quantum-chemical investigation. First, the ground-state equilibrium geometry of this ion is predicted. Also, for the corresponding inhomogeneous electron liquid, the characteristics of the HOMO are studied, both for the square and the rectangular Al-4 geometry in two low-lying isomers of the negative ion. There is no particular sensitivity to the change in geometry of the Al-4 configuration. Therefore, we have calculated theoretically nucleus-independent chemical shifts (NICS), which contain remarkable fingerprints of antiaromaticity. As to future directions, some comments are added in relation to the Shannon entropy.
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