A Heterobimetallic Pd–Zn Complex: Study of a d⁸–d¹⁰ Bond in Solid State, in Solution, and in Silico

A heterobimetallic Pd­(II)–Zn­(II) complex has been prepared and characterized by X-ray diffraction analysis. An accompanying computational study shows that the bimetallic complex is predominantly stabilized by a short metal–metal bond; ΔG for the reversible dissociation of that bond in solution could be quantified by NMR-titration experiments. A comparison of the experimental crystal structure with previously calculated structures of intermediates and transition states for transmetalation in the Negishi coupling reveals close similarity.