Abstract
Quadruply bonded dimolybdenum complexes with both symmetric and asymmetric ligand configurations were studied by ab initio quantum theory. The ligands studied were chloride, phosphine, and hydroxy groups. The effects of the different ligands, with their different π bonding properties, on the known metal-metal quadruple bond were examined. In two types of complexes, one with weak π-donating chloride ligands and the other with strong π-donating hydroxy ligands, the metal-metal bonding is better described as a triple bond for some ligand configurations. Since correlation is necessary for a proper description of the quadruple bond, the complexes were studied at the multiconfigurational self-consistent field (MCSCF) level of theory
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