Theoretical prediction of new Kubas four centre H2 complexes involving dimolybdate clusters

A new type of Kubas nonclassical molecular hydrogen complex involving two metallic centers is predicted by extensive DFT calculations, using five accurate functionals. The interaction consists of a four centre bond involving two metal atoms and the H2 molecule, the latter retaining a significant part of its molecular nature. [Mo2Cl8(μ-H2)]2− and [Mo2(CO)8(μ-H2)] are two examples that are found to be stable.