Theoretical study on all-metal aromatic complexes: interaction with small gas molecule

The recent advance of the aromaticity concept into the all-metal species enlightens us to explore whether all-metal aromatic system Al 4 2 - can adsorb small gas molecule on its surface. Y ( Y = Al 4 2 - , LiAl 4 - and Li 2 Al 4 ) and X (X = H2, N2, O2, F2, Cl2, Br2, CO and SO) were chosen for this purpose. When interacting with X, the similarities and differences between all-metal aromatic system Al 4 2 - / LiAl 4 - / Li 2 Al 4 and organic aromatic systems were discussed. Some special phenomena of Y⋯X induced by the characteristic of Al 4 2 - were investigated, which may give a base for the future research on the potential catalysis of these complexes.