The geometric structures of 1O-hydroxybenzo[h]quinoline lithium (LiBQ) complex in the groundstate (S0 ) and the lowest singlet excited-state (S1) were optimized by B3LYP and ab initio CIS methods at 6-31G(d, p) level respectively. The absorption and emission spectra of the complex were investigated by the time dependent density functional theory (TD-DFT) level with PCM model on the basis of the optimized ground and excited states geometry respectively. The calculated lowest-lying absorption of the complex was attributed to intraligand charge transfer(ILCT) transitions mainly. The calculated emission of the complex can be described as originated from an excited state with intraligand charge transfer(ILCT) character mainly. The result displayed that the .complex was a potential electroluminescent material with blue light emission.%采用B3LYP和ab initio CIS方法在6-31G(d,p)水平上对10-羟基苯并喹啉锂配合物(LiBQ配合物)的基态和激发态的几何构型进行全优化.在基态和激发态的优化构型的基础上采用含时密度泛函理论(TD-DFT)的PCM模型计算配合物的吸收和发射光谱.计算得到的最大吸收和最大发射都是由于配体内电荷转移(ILCT)所致.计算结果表明配合物(LiBQ)是一种良好的发射蓝光的金属有机电致发光材料.
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