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A series of iridium(Ⅲ) complexes with fluorophenyl isoquinoline ligand and low-efficiency roll-off properties: A density functional theory study
Author NameAffiliationE-mail
QIN Zhengkun College of Information Technology, Jilin Engineering Research Center of Optoelectronic Materials and Devices, Jilin Normal University, Siping, Jilin 136000, China  
PAN Zicong College of Information Technology, Jilin Engineering Research Center of Optoelectronic Materials and Devices, Jilin Normal University, Siping, Jilin 136000, China  
TIAN Hui College of Information Technology, Jilin Engineering Research Center of Optoelectronic Materials and Devices, Jilin Normal University, Siping, Jilin 136000, China
Siping Power Supply Company, State Grid Jilin Electric Power Co., Ltd., Siping, Jilin 136000, China 		 
ZHANG Wanyi College of Information Technology, Jilin Engineering Research Center of Optoelectronic Materials and Devices, Jilin Normal University, Siping, Jilin 136000, China  
SONG Mingxing College of Information Technology, Jilin Engineering Research Center of Optoelectronic Materials and Devices, Jilin Normal University, Siping, Jilin 136000, China mxsong@jlnu.edu.cn 
Abstract: We have examined the theoretical implications of combining two main and three auxiliary ligands to form several Ir (Ⅲ) complexes featuring a transition metal as their core atom to identify some appropriate organic light-emitting diode (OLED) materials. By utilizing electronic structure, frontier molecular orbitals, minimum single-line absorption, triplet excited states, and emission spectral data derived from the density functional theory, the usefulness of these Ir(Ⅲ) 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-phenylisoquinoline, fpiq=1-(4-fluorophenyl) isoquinoline, acac=(3Z)-4-hydroxypent-3-en-2-one, tmd=(4Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one, and tpip=tetraphenylimido-diphosphonate. These complexes all have low-efficiency roll-off properties, especially (fpiq)2Ir(tpip). Some researchers have successfully synthesized complexes extremely similar to (piq)2Ir(acac) through the Suzuki-Miyaura coupling reaction.
Keywords: density functional theory  organic light-emitting diodes  luminescent materials  Ir(Ⅲ) complexes
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QIN Zhengkun,PAN Zicong,TIAN Hui,ZHANG Wanyi,SONG Mingxing.A series of iridium(Ⅲ) complexes with fluorophenyl isoquinoline ligand and low-efficiency roll-off properties: A density functional theory study[J].Chinese Journal of Inorganic Chemistry,2025,41(6):1235-1244.
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Chinese Journal of Inorganic Chemistry