Rationalization of the π-σ (anti)aromaticity in all metal molecular clusters

Datta, Ayan ; Pati, Swapan K. (2005) Rationalization of the π-σ (anti)aromaticity in all metal molecular clusters Journal of Chemical Theory and Computation, 1 (5). pp. 824-826. ISSN 1549-9618

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Official URL: http://pubs.acs.org/doi/abs/10.1021/ct0501351

Related URL: http://dx.doi.org/10.1021/ct0501351


A σ-π separation analysis of the energies in Al4Li4 reveals that the system is more π-antiaromatic than the σ-aromaticity in it. This is true also for C4H4 and Ga4Li4. Unlike C4H4 that has a very large component of π-antiaromaticity, for these all-metal clusters, these energy scales are comparable though π-antiaromaticity is the major driving force for the distortion of the molecules from the square (σ-aromatic) structure to the rectangular (π-antiaromatic) architecture. For the dianion Al4Li42-, the σ-equalization prevails over the π-distortion in Al4Li4, and for the dication Al4Li42+, π-equalization is the driving force for the square symmetric structure.

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ID Code:60806
Deposited On:12 Sep 2011 07:13
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