Fingerprints of antiaromaticity in the negative ion (Li$_3$Al$_4$)$^-$, this species being realizable via a laser vaporization technique, are revealed by means of an \emph{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 chemical shifts (NICS), which contain remarkable fingerprints of antiaromaticity. As to future directions, some comments are added in relation to the Shannon entropy.
Fingerprints of antiaromaticity in the negative ion Li3Al4- with anab initio quantum chemical study of the equilibrium structure of the inhomogeneous electron liquid
GRASSI, Antonio;LOMBARDO, Giuseppe Marcello;ANGILELLA, Giuseppe Gioacchino Neil;
2014-01-01
Abstract
Fingerprints of antiaromaticity in the negative ion (Li$_3$Al$_4$)$^-$, this species being realizable via a laser vaporization technique, are revealed by means of an \emph{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 chemical shifts (NICS), which contain remarkable fingerprints of antiaromaticity. As to future directions, some comments are added in relation to the Shannon entropy.File | Dimensione | Formato | |
---|---|---|---|
Grassi_2014_PCL_52_354.pdf
solo gestori archivio
Tipologia:
Versione Editoriale (PDF)
Licenza:
Non specificato
Dimensione
256.74 kB
Formato
Adobe PDF
|
256.74 kB | Adobe PDF | Visualizza/Apri |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.