Chemical Physics Letters ( IF 2.8 ) Pub Date : 2017-12-29 , DOI: 10.1016/j.cplett.2017.12.070 Azusa Muraoka , Nao Fukabori
In recent years new materials for phosphorescent organic light-emitting diodes were found from complexes of carbazole-modified ortho-phenylene derivatives. We investigate theoretically the photo-induced charge transfer in these complexes. The electronically excited states and absorption spectra of tetramer ortho-phenylene (OP) derivatives were first studied by using time-dependent density functional theory calculations with various functionals. The functional that best reproduced the experimental results was found to be ωB97XD, and the assignment of the experimentally observed ultraviolet-visible absorption spectrum was successfully performed in comparison with the theoretically obtained one. We then performed a spectral assignment of carbazole-modified OP derivatives.
中文翻译:
咔唑改性的邻苯撑的电子激发态
近年来,从咔唑改性的邻苯撑衍生物的配合物中发现了用于磷光有机发光二极管的新材料。我们从理论上研究这些复合物中的光诱导电荷转移。首先利用具有各种功能的时变密度泛函理论计算方法,研究了四聚邻苯撑(OP)衍生物的电子激发态和吸收光谱。发现最能重现实验结果的功能是ωB97XD,与理论上获得的结果相比,成功进行了实验观察到的紫外-可见吸收光谱的分配。然后,我们对咔唑改性的OP衍生物进行了光谱分配。