蓝色有机薄膜电致发光材料LiBq_4电子结构与电子光谱的量子化学研究  

Theoretical study on electronic structure and electronic spectrum of blue organic thin-film electroluminescence of LiBq_4

作　　者：高洪泽[1] 石绍庆[2] 阚玉和[2] 

机构地区：[1]中国人民武装警察部队学院基础部,河北廊坊065000 [2]东北师范大学化学学院,吉林长春130024

出　　处：《东北师大学报（自然科学版）》2005年第3期53-56,共4页Journal of Northeast Normal University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(20243003)

摘　　要：利用量子化学半经验AM1及INDO/SCI方法研究了B与8-羟基喹啉的螯合物(LiBq4)的电子结构和光谱性质,以全自由度优化几何结构为基础,计算了化合物的电子光谱.结果表明:B和Li元素的贡献不大,主要为配体间及配体内的π→π*电子跃迁,中心元素B与配体中N元素共价作用的减弱导致蓝移,吸收光谱计算值与实验结果吻合.The electronic structure and spectroscopic properties of lithium tetra - （8 - hydroxy- quinolinato） boron（LiBq4） was investigated by means of quantum chemistry semiempirical A/VII and INDO methods. On the basis of optimized geometries, its electronic spectra was calculated according to INDO/SCI method. It was shown that： the B and Li have little contribution for the spectra, the electronic π→π^＊ transitions in the system are localized on the intert- or intra- quinolate ligands. The weaker bonding of boron and nitrogen reveal the reason of blue shift. The calculation results agree with experiments preferably.

关 键 词：四-(8-羟基喹啉)硼锂 电子结构 电子光谱 INDO/SCI AM1 电致发光 

分 类 号：O641[理学—物理化学]