Publication
Title
Fingerprints of antiaromaticity in the negative ion via an ab initio quantum-chemical study of the equilibrium structure of the inhomogeneous electron liquid
Author
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.
Language
English
Source (journal)
Physics and chemistry of liquids. - London
Publication
London : 2014
ISSN
0031-9104
Volume/pages
52:2(2014), p. 354-360
ISI
000334040900015
Full text (Publishers DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 03.07.2014
Last edited 20.04.2017
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