A series of iridium(III) complexes with fluorophenyl isoquinoline ligand and low-efficiency roll-off properties: A density functional theory study

We have examined the theoretical implications of combining two main and three auxiliary ligands to form several Ir(f) complexes featuring a transition metal as their core atom to identify some appropriate organic light & hybull; emitting diode (OLED) materials. By utilizing electronic structure, frontier molecular orbitals, minimum single & hybull;line absorption, triplet excited states, and emission spectral data derived from the density functional theory, the useful & hybull; ness of these Ir(f) complexes, including (piq)2Ir(acac), (piq)2Ir(tmd), (piq)2Ir(tpip), (fpiq)2Ir(acac), (fpiq)2Ir(tmd), and (fpiq)2Ir(tpip), in OLEDs was examined, where piq=1 & hybull; phenylisoquinoline, fpiq=1 & hybull; (4 & hybull; fluorophenyl) isoquinoline, acac=(3Z)& hybull;4 & hybull;hydroxypent & hybull;3 & hybull;en & hybull;2 & hybull;one, tmd=(4Z)& hybull;5 & hybull;hydroxy & hybull;2,2,6,6 & hybull;tetramethylhept & hybull;4 & hybull;en & hybull;3 & hybull;one, and tpip=tetraphe & hybull; nylimido & hybull;diphosphonate. These complexes all have low & hybull;efficiency roll & hybull;off properties, especially (fpiq)2Ir(tpip). Some researchers have successfully synthesized complexes extremely similar to (piq)2Ir(acac) through the Suzuki & hybull;Miyaura coupling reaction.