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

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

2005-07-05

arxiv.org/abs/physics/0507037v1

Physics

Chemical Physics

Accepted in J. Chem. Theory. Comput

Scientific paper

A 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.

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