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

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 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.