一系列低“效率滚降”的纯橙黄色铱配合物的理论研究

Theoretical study a series of orange-yellow Ir(Ⅲ)complexes with low“efficiency roll-off”property

研究了一系列杂环金属Ir(Ⅲ)复合物的电子结构和光谱性质.采用密度泛函理论(DFT)的B3LYP方法,在保证最稳定基态及激发态稳定几何机构的前提下,对配合物(DBQ)2Ir(acac)(1)、(MDQ)2Ir(acac)(2)、(DBQ)2Ir(dpis)(3)、(DBQ)2Ir(tpip)(4)、(MDQ)2Ir(dpis)(5)和(MDQ)2Ir(tpip)(6)的吸收光谱及发射光谱进行了理论研究.从研究结果看,这一系列配合物的发射波段均处于585~640 nm,属于橙黄光,并且从前线分子轨道分析中可以看出其低“效率滚降”特性明显.

A series of red Ir(Ⅲ)complex for organic electroluminescent devices(OLEDs)were studied by theory.The density functional theory(DFT)were used to analysis the optimized geometries,electron structures absorptions and emissions of Ir(Ⅲ)complex(DBQ)2Ir(acac)(1),(MDQ)2Ir(acac)(2),(DBQ)2Ir(dpis)(3),(DBQ)2Ir(tpip)(4),(MDQ)2Ir(dpis)(5)and(MDQ)2Ir(tpip)(6).The results show that the emissions of the complexes are orange-yellow(from 585 to 640 nm),and they have the remarkable low“efficiency roll-off”property.