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 β-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.
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