Neutral all metal aromatic half-sandwich complexes between alkaline earth and transition metals: an ab initio exploration

Sandwich complexes find their interests among the chemists after the breakthrough discovery of ferrocene. Since then, a number of sandwich and half-sandwich complexes were predicted and synthesized. Herein, we have theoretically proposed a series of half-sandwich complexes involving a neutral Be 3 ring and transition metal. Quantum chemical calculations have shown that the proposed complexes are quite stable involving high bond dissociation energies. The thermodynamics of their formation is also favorable. The Be 3 ring in all cases possesses dual aromaticity which has been ascertained based on magnetic as well as topological feature of electron density.