Title Fingerprints of antiaromaticity in the negative ion $(Li_{3}Al_{4})^{-}$ via an ab initio quantum-chemical study of the equilibrium structure of the inhomogeneous electron liquid Author Grassi, A. Lombardo, G.M. Angilella, G.G.N. March, N.H. Pucci, R. Klein, D.J. Balaban, A.T. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2014 London , 2014 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. E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000334040900015&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000334040900015&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000334040900015&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle