The electronic structures and spectroscopic properties of heteroleptic cyclometalated iridium（Ⅲ） complexes were investigated. The geometries, electronic structures, and the lowest-lying excited states of （DBQ）2Ir...The electronic structures and spectroscopic properties of heteroleptic cyclometalated iridium（Ⅲ） complexes were investigated. The geometries, electronic structures, and the lowest-lying excited states of （DBQ）2Ir（acac） and （MDQ）2Ir（acac） were investigated via density functional theory-based approaches. A series of designed models of （DBQ）2Ir（dpis）, （DBQ）2Ir（tpip）, （MDQ）2Ir（dpis） and （MDQ）2Ir（tpip） was also calculated for comparison. The structures in the ground and excited states were optimized via B3LYP method. The lowest absorptions and emissions spectra were evaluated via TD-B3LYP and TD-PBE1PBE methods, The computational results reveal that the emission peaks of the designed complexes are at around 585-640 nm, which belong to the orange-yellow wavelength. The frontier molecular orbital properties indicate that the Ir（Ⅲ） complexes have low efficiency roll-off.展开更多
基金supported by the National Natural Science Foundation of China(No.51775273)the Jiangsu Province Science and Technology Support Plan Project(No.BE2018010-2)+2 种基金the National Defence Basic Scientific Research Program of China(No.JCKY2018605C010)the Frontiers of Science and Technology Program of China (No.1816312ZT00406301)the Aeronautical Science Foundation of China(No.2020Z049052002)
基金Supported by the National Natural Science Foundation for Creative Research Group, China（No.21003057）, the China Post- doctoral Science Foundation（No.2013M541286） and the Science and Technology Planning Project of Jilin Province, China（Nos. 20101512, 20110320, 201201078, 20140520109JH and 20150414003GH）.
文摘The electronic structures and spectroscopic properties of heteroleptic cyclometalated iridium（Ⅲ） complexes were investigated. The geometries, electronic structures, and the lowest-lying excited states of （DBQ）2Ir（acac） and （MDQ）2Ir（acac） were investigated via density functional theory-based approaches. A series of designed models of （DBQ）2Ir（dpis）, （DBQ）2Ir（tpip）, （MDQ）2Ir（dpis） and （MDQ）2Ir（tpip） was also calculated for comparison. The structures in the ground and excited states were optimized via B3LYP method. The lowest absorptions and emissions spectra were evaluated via TD-B3LYP and TD-PBE1PBE methods, The computational results reveal that the emission peaks of the designed complexes are at around 585-640 nm, which belong to the orange-yellow wavelength. The frontier molecular orbital properties indicate that the Ir（Ⅲ） complexes have low efficiency roll-off.
