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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 was calculated by using density functional theory (DFT) and time-dependent density functional theory (DFT) to investigate its geometry, electronic structure, frontier molecular orbital and electronic spectral properties. The calculated results show that when the trans configuration of 2- (4-pyridyl) ethenyl is more stable than that of the carbazole ring, the energy gap between the HOMO and LUMO of the compound decreases after introduction of the substituent. The absorption spectrum of red shift. Electrons are excited, the electron transfer from the carbazole ring to the pyridine ring, indicating that the new carbazole compounds have good optical properties, can be used as a hole transport material.