Rationalization of pi(sigma) anti(aromaticity) in all metal molecular clusters

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dc.creatorDatta, Ayan
dc.creatorPati, Swapan K.
dc.date2005-07-05
dc.date.accessioned2026-07-07T05:55:18Z
dc.date.available2026-07-07T05:55:18Z
dc.descriptionA sigma-pi separation analysis of the energies in Al4Li4 reveals that the system is more pi-antiaromatic than the sigma-aromaticity in it. This is true also for C4H4 and Ga4Li4. Unlike C4H4 that has a very large component of pi-antiaromaticity, for these all-metal clusters, these energy scales are comparable though pi-antiaromaticity is the major driving force for the distortion of the these molecules from the square (sigma-aromatic) structure to the rectangular (pi-antiaromatic) architecture. For the dianion Al4Li42-, the sigma-equalization prevails over the pi-distortion in Al4Li4 and for the dication Al4Li42+, pi-equalization is the driving force for the square symmetric structure.
dc.descriptionAccepted in J. Chem. Theory. Comput
dc.identifierhttps://arxiv.org/abs/physics/0507037
dc.identifierhttp://arxiv.org/abs/physics/0507037
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/87239
dc.subjectChemical Physics
dc.titleRationalization of pi(sigma) anti(aromaticity) in all metal molecular clusters
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