A series metal iridium complexes were calculated using the method of DFT and TD-DFT under Gaussian 09 software. H atoms on the N counter in 2-(4-fluorophenyl)pyridine were replaced with methyl and nitro groups, respectively, to obtain two main ligands CFM(2-(4-fluorobrobenyl)-4-methylpyridine) and CFN(2-(4-fluorobrobenyl)-4-nitropyridine), then we obtained six complexes: (CFM)₂Ir(acac), (CFM)₂Ir(tpip), (CFM)₃Ir, (CFN)₂Ir(acac), (CFN)₂Ir(tpip) and (CFN)₃Ir, Where acac is represented as pentane-2, 4-dione, tpip as tetraphenylimido-diphosphinate. The electronic structure, the lowest singlet absorption, the triple excited states as well as the emission spectrum are also theoretically studied.

在Gaussian 09软件下采用DFT和TD-DFT方法计算了一系列金属铱配合物。2-(4-氟苯基)吡啶中N反面的H原子分别被甲基和硝基取代，得到两个主要配体CFM(2-(4-氟代苯基)-4-甲基吡啶)和CFN(2-( 4-fluorobrobenyl)-4-nitropyridine), 然后我们得到六个配合物: (CFM) ₂ Ir(acac), (CFM) ₂ Ir(tpip), (CFM) ₃ Ir, (CFN) ₂ Ir(acac), ( CFN) ₂ Ir(tpip) 和 (CFN) ₃Ir，其中 acac 表示为戊烷-2, 4-二酮，tpip 表示为四苯基亚氨基-二次膦酸盐。还对电子结构、最低单线态吸收、三重激发态以及发射光谱进行了理论研究。