三唑衍生物的合成及性质研究

Study on the Synthesis and Properties of Triazole Derivates

本文利用双酰肼与PCl5反应得到α,α’-二氯双腙,继而与芳胺缩合关环的方法合成了一系列新的三唑类衍生物,并用核磁共振氢谱表征分析了化合物的结构。通过Gaussian03程序,采用B3LYP方法,在6-31G基组下对其中的2个三唑衍生物在中性、阴离子态下分别进行几何结构优化,并分别计算出它们的电子亲和势,从理论计算方面证明此类化合物适于作为电致发光材料,为开发具有特定性能与特定应用领域的电子传输材料提供了理论基础。

A series of triazole derivates were synthesized via the condensation of arylamines with α, α＇ -dichlorobisazone which was prepared by the reaction of bishydrazide and PCl5. This method is simple and the reaction condition is easy to control with a high total yield. The structures of these triazoles were determined by ^1H NMR. By means of B3LYP methods, the structures of two compounds in neutral and anionic states were optimized, and then the electron affinities of both were calculated. The results suggest that these kinds of compounds are fit for electron-transportation materials. By theoretical calculation, it is helpful for us to study these kinds of compounds as electron-transportation materials in special properties and fields.