Wednesday, October 3, 2012

1210.0121 (A. Grassi et al.)

Fingerprints of antiaromaticity in the negative ion (Li_3Al_4)^- via an
ab initio quantum-chemical study

A. Grassi, G. M. Lombardo, G. G. N. Angilella, N. H. March, R. Pucci
Fingerprints of antiaromaticity in the negative ion (Li_3Al_4)^-, this species being realizable via a laser vaporization technique, are revealed by means of an ab initio quantum-chemical investigation. First, the ground-state equilibrium geometry of this ion is predicted. Also, 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, which contain remarkable fingerprints of antiaromaticity. As to future directions, some comments are added in relation to the Shannon entropy.
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