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Title
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Fingerprints of antiaromaticity in the negative ion via an ab initio quantum-chemical study of the equilibrium structure of the inhomogeneous electron liquid
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Author
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Abstract
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| 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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Language
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English
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Source (journal)
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Physics and chemistry of liquids. - London
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Publication
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London
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2014
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ISSN
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0031-9104
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DOI
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10.1080/00319104.2014.862058
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Volume/pages
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52
:2
(2014)
, p. 354-360
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ISI
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000334040900015
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Full text (Publisher's DOI)
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