The electronic structure of heterometallic cubane-type clusters with core {Mo₃S₄M′} (M′ = Cu⁺, Ni⁰, Pd⁰) was investigated by the Atoms in Molecules and Electron Localization Function topological methods as well as Energy Decomposition Analysis. It was found that {Mo₃S₄Cu} and {Mo₃S₄M′} (M′= Ni, Pd) clusters have a different interaction between molybdenum and heterometallic atoms. In case of the complexes with Ni/Pd atom, the disynaptic basins on the Mo–M′ bonds were observed in contrast to the Cu containing complex. The complex formation between heterometallic fragments and trinuclear molybdenum complex {Mo₃S₄} were found to be hindered due to steric interactions. Nevertheless, the formation of the heterometallic cubane-type clusters occurs due to the multicenter and pair covalent interactions between Mo and M′ atoms.

通过分子中的原子和电子定位函数拓扑方法以及能量分解研究了具有{Mo ₃ S ₄ M'}（M'= Cu ⁺，Ni ⁰，Pd ⁰）核的杂金属古巴型团簇的电子结构。分析。发现{Mo ₃ S ₄ Cu}和{Mo ₃ S ₄M'}（M'= Ni，Pd）团簇在钼和异金属原子之间具有不同的相互作用。在具有Ni / Pd原子的配合物的情况下，与含Cu的配合物相比，观察到Mo-M'键上的突触盆地。发现由于空间相互作用，异金属片段和三核钼配合物{Mo ₃ S ₄ }之间的配合物形成受到阻碍。然而，由于Mo和M'原子之间的多中心和成对共价相互作用，形成了杂金属古巴型簇。