4,4′-二（9-咔唑）联苯的合成、结构表征及量子化学计算

摘要

通过Ullmann反应，以4,4′-二碘代联苯（DIBP）和咔唑为主要原料，合成了空穴输送材料4,4′-二（9-咔唑）联苯（DCBP）。通过红外光谱、核磁共振谱等分析手段对其结构进行了表征。采用量子化学从头算的方法，对电离势、前线轨道能级和共轭能进行了计算。结果表明，作为空穴输送材料，DCBP明显优于通常使用的N，N′-二取代苯基联苯胺衍生物（TPD）。%4,4′-dis (9-Carbazole) biphenyl (DCBP), which is a hole transport material and has a symmetrical structure, was synthesized by Ullmann reaction with 4,4′-disiodo-biphenyl and carbazole.The structure of DCBP was (DIBP) characterized with IR and NMR spectra.Some quantum data such as ionization energy,advanced linear orbital level and conjugated energy were calculated by quantum chemical initial calculation method.The results indicated that the thermal stability of DCBP is better than that of TPP,which is simply explained in theory.