Theoretical study of the triplet excited state of PtPOP and the exciplexes M-PtPOP (MÂ =Â Tl, Ag) in solution and comparison with ultrafast X-ray scattering results

► PtPOP∗, M-PtPOP∗ and M2-PtPOP∗ (M = Tl, Ag) in solution were calculated with TD-DFT. ► Accurate 3D structural parameters in triplet excited states were obtained. ► The results were compared directly with ultrafast X-ray scattering data. ► The complementary nature of TD-DFT with experimental measurements was illustrated.