A theoretical probe on the ground- and excited-state properties of heterobinuclear Au-Pt complex with phosphine ligands: Comparison with analogous homobinuclear Au-Au and Pt-Pt complexes

Calculations on the heterobinuclear 2 presented a 0.32 Å Au-Pt shrinkage upon excitation, similar to 0.36 Å Au-Au and 0.28 Å Pt-Pt contractions for homobinuclear 1 and 3, respectively. The comparison between 2 and 1/3 reveal that these complexes all feature the lowest-energy σ(p)→σ∗(d) phosphorescent emission, except that the more Pt contribution to 2 results in its emission energy closer to that of 3.