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Zusammenfassung:
In this Article, we address the complexity of the emissive processes of a square-planar heteroleptic Pt(II) complex bearing 2-phenylpyridine (ppy) as cyclometalated ligand and an acetylacetonate derivative (dbm) as ancillary ligand. The origins of emission were identified with the help of density functional theory (DFT) and quadratic response (QR) time-dependent (TD)-DFT calculations including spin–orbit coupling (SOC). To unveil the photodeactivation mechanisms, we explored the triplet potential energy surfaces and computed the SOCs and the radiative decay rates (kr) from possible emissive states. We find that emission likely originates from a higher-lying 3MLCT/3LLCT state and not from the Kasha-like 3MLCT/3LCdbm state. The temperature-dependent nonradiative deactivation mechanisms were also elucidated. The active role of metal-centered (3MC) triplet excited states is confirmed for these deactivation pathways.
