新型咔唑衍生物密度泛函理论的研究  

A density functional theory study of the novel carbazole derivatives

作　　者：聂小芳[1] 董玉慧[1] 丁胜江[1] 张远[1] 

机构地区：[1]扬州大学化学化工学院,江苏扬州225002

出　　处：《计算机与应用化学》2010年第2期145-148,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(50873085;20773108)

摘　　要：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 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 earbazole derivatives are more stable than the cis-configuration, and that HOMO and LUMO energy of compounds become low with the introduction of the substituents. The UV calculation results also show that the characteristic uv/vis peak of trans-carbazole derivatives are red shift. When electron is excited, it transfers from the earbazole ring to the pyridine ring. This suggests that the new carbazole compounds have good optical properties which can be used as hole transport materials.

关 键 词：咔唑衍生物 密度泛函理论(DFT) 前线分子轨道(FMO) 电子吸收光谱 

分 类 号：TQ015.9[化学工程] O6-39[理学—化学]