新型咔唑衍生物密度泛函理论的研究

运用量子化学中的密度泛函和含时密度泛函理论法,计算1种新型咔唑衍生物,以探讨其几何构型、电子结构、前线分子轨道和电子光谱性质。计算结果表明当2-(4-吡啶基)乙烯基的反式构型与咔唑环作用时比顺式稳定,引入取代基后使化合物的HOMO和LUMO之间的能隙降低,吸收光谱红移。电子被激发时,电子从咔唑环向吡啶环转移,说明新型咔唑类化合物具有很好的光学性能,可以作为空穴传输材料。

A density functional theory study of the novel carbazole derivatives

A new type of carbazole derivatives were studied using density functional theory and time-dependent density functional theroy of quantum chemical.The geometric structures,electronic structure,frontier molecular orbital(FMO)and electronic absorption spectrum of the compounds,were investigated.The results indicate that the trans-configuration of carbasole derivatives are more stable than the cis-configuration,and that HOMO and LUMO energy of compounds become low with the introduction of the substiments.The UVcalculation results also show that the characteristic uv/vis peak of trans-carbasole derivatives are red shift.When electron is excited,ittransfers from the carbazole ring to the pyridine ring.This suggests that the new carbasole compounds have good optical propertieswhich can be used as hole transport materials.