Beryllium chemistry the safe way: a theoretical evaluation of low oxidation state beryllium compoundsElectronic supplementary information (ESI) available: Cartesian coordinates for all molecules, geometries and MOs for derivatives not featured in main text. See DOI: 10.1039/c3dt50563d

A theoretical study of compounds containing Be in the +1 or 0 oxidation state has been carried out. The molecules considered containing Be in the +1 oxidation state are analogues of the important Mg( i )Mg( i ) dimer supported by the -diketiminate ligand. The molecules in the 0 oxidation state are NHC supported compounds analogous to molecular allotropes which has recently become a topic of importance in p-block chemistry. In this case, our results demonstrate that the Be(0) complexes are far more stable than the analogous Mg(0) complexes, highlighting the opportunities afforded in Be chemistry, despite the challenges presented by the toxicity of Be compounds. A theoretical study on the electronic structures of as-yet-unknown Be(0) compounds supported by NHC ligands, which suggests new opportunities for Be chemistry, despite the toxicity issues.