On the In Silico Evaluation of the Emission Quantum Yield of Cyclometalated Ir(III) Complexes.

ABSTRACT: The in silico determination of the emission quantum yield (Φ_em) of a cyclometalated Ir(III) complex requires the evaluation of all its possible radiative and nonradiative decays. The task is challenging, particularly when more than one minimum is present on the potential energy surface of the emitting lowest-energy triplet T₁, a situation more common than what was previously thought. In the present contribution, we study all possible radiative and nonradiative paths for the two cyclometalated Ir(III) complexes, [Ir(ppy)₂(pyim)]⁺ and [Ir(diFppy)₂(dtb-bpy)]⁺, indeed characterized by T₁ minima of both metal-to-ligand charge transfer and ligand-centered nature. Comparing the computed emission quantum yields accounting

SUBMITTER: Soriano-Diaz I 

PROVIDER: S-EPMC12381845 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature