Theoretical exploration of the electronic structure and photophysical
properties of five cyclometalated Ir(III) complexes bearing different
substituted acetylacetone moieties
Abstract
Using time-dependent density functional theory (TDDFT) approach, the
electronic structure and photophysical properties of five cyclometalated
Ir(III) complexes bearing different substituted acetylacetone moieties
have been calculated and investigated. The calculated geometry structure
of complex 2 shows a very good agreement with the available experimental
data. The HOMO of complex 1 has the different distribution from those of
complexes 2–5, that is, residing on the d-orbital of Ir, π-orbital of
acac and L ligands. The S0→S1 transition of complex 1 is from HOMO→LUMO
and HOMO–1→LUMO, that is, different from those of complexes 2–5. The
lowest energy emissions for these complexes from CAM-B3LYP level are
localized at 591, 581, 576, 574, and 571, respectively. Complex 4 might
possess the largest kr value among these studied complexes. We
anticipate that this study can shine some light on Ir(III) emitters in
the fabrication of efficient organic light-emitting diodes (OLEDs).