Theoretical study of the high intersystem spin crossing (ISC) ability of a series of iridium complexes with low efficiency roll‐off properties

Abstract

A series of heteroleptic cyclometalated Ir(III) complexes for OLEDs application have been investigated theoretically to explore their electronic structures and spectroscopic properties. The geometries, electronic structures, lowest-lying singlet absorptions, and triplet emissions of (pdbi) 2 Ir(acac), (F-pdbi) 2 Ir(acac), (pdbi) 2 Ir(dpis), (F-pdbi) 2 Ir(dpis), (pdbi) 2 Ir(tpip), and (F-pdbi) 2 Ir(tpip) were investigated with density function theory (DFT) and time-dependent density functional theory (TD-DFT), where pdbi denotes 1-(4-fluorophenyl)-5-methyl-3-phenyl-2,3-dihydro-1H-1,3-benzodiazole, acac denotes acetylacetonate, dpis denotes diphenylimidodisilicate, and tpip denotes tetraphenylimido-diphosphinate. In addition, we analyzed the spin-orbit coupling constant of these six complexes, and the results showed that the six complexes have a high ability of interlinear scampering. We hope this research can serve as a reference for practical experimental synthesis aspects.

cis/trans-[Pt(C∧N)(C≡CR)(CNBut)] Isomers: Synthesis, Photophysical, DFT Studies, and Chemosensory Behavior

“…In order to explain the higher efficiency in the solution of the cis complexes in relation to the trans , according to the literature, 19 some key computational parameters have been calculated. Comparison of metal–ligand bond distances in T 1 in relation to S 0 ( Table S1 ) reveals that the Pt–N C ∧ N bond distances are significantly more shortened by 0.043–0.073 Å in the T 1 for the cis complexes in relation to the trans (0.023–0.036 Å), whereas the Pt–C C ∧ N is clearly shortened in the T 1 state in the trans derivatives (0.022–0.041 Å) vs cis (1 × 10 –3 to 6 × 10 –3 Å).…”