【摘要】 采用DFT,HF,CIS和TDDFT等方法对5个吡啶取代蒽衍生物的电子结构、光谱及电荷注入传输性能进行了计算与研究.结果表明,5种化合物的结构变化发生在相邻基团之间的二面角,电子光谱变化微小,最大发射波长约450nm.通过调节吡啶或苯的取代位置,可改变前线分子轨道能级、电离能、电子亲和势和重组能的大小,改善化合物的电荷注入传输性能.5种化合物中,DPyPA-MO的空穴和电子迁移速率较为突出,而DPyPA-OM具有最佳的电荷注入传输性能,有望成为电荷平衡性优良的蓝光材料应用于OLED.更多还原

【Abstract】 The electronic structures,spectra and charge inject and tansport properties of five pyridinecontaining anthracene derivatives were studied by DFT,HF,CIS,and TDDFT methods.The results indicate that the main structural changes occur in the twist angles between the molecular adjacent groups.These compounds have similar electronic spectra and their emission wavelengths are about 450nm.HOMOs,LUMOs,ionization potentials,electron affinities,and reorganization energies can be changed effectively by modifying the position of pyridyl or phenyl substituent,which can tune the charge inject and tansport properties.Among them,hole and electron transport ability of DPyPA-MO is outstanding,while DPyPA-OM possesses the best charge inject and transport abilities and it is promising as useful blue light emitting material with the good charge balance in organic light-emitting diodes.更多还原