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Theoretical Insights into the Photo-Deactivation of Emitting Triplet Excited State of (C^N)Pt(O^O) Complexes: Radiative and Nonradiative Decay Processes.

In this study, density functional theory (DFT) and time-dependent DFT were employed to elucidate the photo-deactivation mechanisms of (C^N)Pt(O^O) complexes 1-4 (where C^N = 2-phenylpyridine derivatives, O^O = dipivolylmethanoate). To make thorough understanding of the radiative decay, the singlet-triplet splitting energies ΔE(Sn-T1) (n = 1, 2, 3, 4, ...), transition dipole moment μ(Sn) for S0-Sn transitions and the spin-orbit coupling (SOC) matrix elements ⟨T1|HSOC|Sn⟩ were all calculated. Moreover, the spin-orbit coupling between T1 and S0 ⟨T1|HSOC|S0⟩ and Huang-Rhys factors were calculated to estimate the temperature-independent nonradiative decay processes. Meanwhile, the thermal deactivation via metal-centered (3)MC was described to analyze the temperature-dependent nonradiative decay processes. As a result, the effective SOC interaction between the lowest triplet and singlet excited states successfully rationalize why complexes 1 and 3 have higher radiative decay rate constant than that of complex 2, while the larger ⟨T1|HSOC|S0⟩ and lower energy barrier for thermal deactivation in 3 reasonably explains why 3 has larger nonradiative rate than that of 1 and 2. Consequently, it can be concluded that it is the ⟨T1|HSOC|S0⟩ and thermal population of (3)MC that account for the nonemissive behavior of (C^N)Pt(O^O) complexes, and controlling π-conjugation is an efficient method for tuning phosphorescence properties of transition-metal complexes.