On the Importance of Ligand-Centered Excited States in the Emission of Cyclometalated Ir(III) Complexes.

ABSTRACT: The photophysical behavior of the cyclometalating Ir(III) complexes [Ir(ppy)₂(bpy)]⁺, where Hppy is 2-phenylpyridine and bpy is 2,2'-bipyridine (complex 1), and [Ir(diFppy)₂(dtb-bpy)]⁺, where diFppy is 2-(2,4-difluorophenyl)pyridine and dtb-bpy is 4,4'-di-tert-butyl-2,2'-bipyridine (complex 2), has been theoretically investigated by performing density functional theory calculations. The two complexes share the same molecular skeleton, complex 2 being derived from complex 1 through the addition of fluoro and tert-butyl substituents, but present notable differences in their photophysical properties. The remarkable difference in their emission quantum yields (0.196 for complex 1 in dichloromethane and

SUBMITTER: Soriano-Diaz I 

PROVIDER: S-EPMC8424641 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature