Synthesis and Characterization of the Heterometallic Aggregate Pb2Al5((mu)3-O)((mu)4-O)((mu)-OiPr)9(OiPr)3((mu)OAc)3

The dimerization of phosphaalkynes (R-C=P, R = H, Me, tBu) without and with the presence of transition metal fragments, including CpCo (Cp = cyclopentadienyl) and COT-Ti (COT = cyclooctatetraene), has been probed using density functional theory calculations (B3LYP with different basis sets). MP2 and CCSD(T) calculations were also performed for the [H2C2P2] systems. In an attempt to address the exciting controversy and uncertainty about phosphaalkyne dimerization, a number of dimer formation mechanisms proposed in the literature have been examined. Some new and plausible intermediates have also been identified.