μ- and μ4–η2 coordination of A2H2 (A = C, Si, Ge, Sn and Pb) ligands with transition metals

The heavier analogs of C2H2 have been studied at the B3LYP level for their μ and μ4–η2 coordination properties with the transition metals. Based on known alkyne compounds, transition metal fragments [W2(μ-NH)(Cp)2(Cl)2] and [Fe4(CO)12] have been chosen. The SBKJC relativistic effective core potentials and their associated basis sets were used on W, Fe, Sn and Pb, and the 6-31G(d) basis set was used on all other elements. All the complexes of Si2H2, Ge2H2, Sn2H2 and Pb2H2 are found to be local minima. The trans-twist nature of the ligand A2H2 (A = Si–Pb) is large in μ-coordinated complexes of W, and it is very small in μ4–η2 coordinated complexes of Fe. The electronic structure of these complexes was investigated using fragment molecular orbital method (FMO).

The heavier analogs of C2H2 have been studied at the B3LYP level for their μ and μ4–η2 coordination properties with the transition metals. Based on known alkyne compounds, transition metal fragments [W2(μ-NH)(Cp)2(Cl)2] and [Fe4(CO)12] have been chosen. The SBKJC relativistic effective core potentials and their associated basis sets were used on W, Fe, Sn and Pb, and the 6-31G(d) basis set was used on all other elements. All the complexes of Si2H2, Ge2H2, Sn2H2 and Pb2H2 are found to be local minima. The trans-twist nature of the ligand A2H2 (A = Si–Pb) is large in μ-coordinated complexes of W, and it is very small in μ4–η2 coordinated complexes of Fe. The electronic structure of these complexes is investigated using fragment molecular orbital method (FMO).Figure optionsDownload as PowerPoint slide