Synthesis, Solid-State Structures, and Computational Studies of Half-Sandwich Cp*BeX (X = Cl, Br, I) Compounds

The solid-state structures of half-sandwich beryllium complexes Cp*BeX (X = Cl (1), Br (2), I (3)) are described. All attempts to synthesize Cp*BeF (4) by reaction of 1–3 with several fluorinating reagents such as AgF2, XeF2, 4-FC6H4IF2, AgF, NaF, and Me4NF failed. However, the reaction of 3 and AgF in resulted in the unexpected synthesis of the known beryllocene Cp*2Be (5). Quantum-chemical calculations were performed to investigate the electronic structures of 1–4.