Synthesis, crystal structure and DFT calculations on 2,6-diisopropylphenylcopper: its use in the preparation of dichloro-2,6-diisopropylphenylphosphine

Abstract

The homoleptic aryl copper reagent [Cu4Dipp4] (Dipp = 2,6-diisopropylphenyl) has been prepared and structurally characterized by a single-crystal X-ray diffraction study. Its tetrameric structure differs in significant details from that of the previously reported [Cu4Tripp4] (Tripp = 2,4,6-triisopropylphenyl). The electronic structure of the cluster has been probed through B3LYP/6-3111G(2d,p)//B3LYP/6-31G calculations on [Cu4Ph4] constrained to D2d symmetry. The utility of the new copper reagent is demonstrated by the preparation of pure DippPCl2, for which the crystal structure is also reported.