摘要
通过系统的使用密度泛函及含时密度泛函理论(DFT/TDDFT)结合6-31G*基组及赝势基组Lan L2DZ,采用B3LYP方法对一系列Ir(Ⅲ)配合物进行理论研究,包括电子结构以及光谱性质等.其中配合物Ir-(pmb)3为现有蓝光配合物分子,而Ir-(Rpmb)2pic则是我们理论设计所得配合物分子,对其分子结构、电子结构以及最低单重态吸收光谱的计算均处于DFT水平,基态与激发态分子结构优化是在DFT/TDDFT/B3LYP/LANL2DZ水平下完成.计算过程中显示,Ir-(pmb)3配合物的计算结果数据与实验值吻合,理论设计所得配合物的发光颜色处于纯蓝光区域.此外,通过数据分析可以看出,配合物主配体的改变和吸电子基团的引入能够引起HOMO-LUMO带隙的变化,进而影响到发光颜色.
The series of heteroleptic cyclometalated Ir （III） complexes for organic light-emitting display application have been investigated theoretically to explore their electronic structures and spectroscopic properties. The geometries, electronic structures, and the lowest-lying singlet absorptions of Ir-（pmb） 3 and theoretically designed models Ir-（ Rpmb）2pic were investigated with density functional theory （DFT）-based approaches. Their structures in the ground and excited states have been optimized at the DFF/TDDFF/ B3LYP/LANL2DZ levels. The details we obtained are agree to the experimental datas ,and we are sure that the emission of complexes we designed belong to blue. We also believe that the changes of the main the changes of the gap of HOMO-LUMO and the color of the emissions. ligand cause
作者
张红星
宋明星
王建
秦政坤
ZHANG Hortg-xing SONG Ming-xing WANG Jian QIN Zheng-kun(Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China College of Information and Technology, Jilin Normal University, Siping 136000, China)
出处
《吉林师范大学学报（自然科学版）》
2017年第3期6-10,共5页
Journal of Jilin Normal University:Natural Science Edition
基金
国家自然科学基金项目(21003057)
稀土资源利用国家重点实验室开放课题资助项目(RERU2017013)
