Theoretical study of Ir(III) complexes of fluorinated phenylbenzoquinoline as red phosphorescent material

被引：0
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作者：
Lee, Young Hee [1 ]
Park, No Gill [2 ]
Yunkyoung, H.A. [3 ]
Kim, Young Sik [3 ]
机构：
[1] Department of Molecular Electronics Engineering, Hongik University, Seoul 121-791, Korea, Republic of
[2] Research Institute for Science and Technology, Hongik University, Seoul 121-791, Korea, Republic of
[3] Department of Science, Hongik University, Seoul 121-791, Korea, Republic of
来源：
Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers | 2006年 / 45卷 / 1 B期
关键词：
In this study; Ir(III) complexes with fluorinated 4-benzoquinoline (pbq) ligands were designed and characterized theoretically. The Hartree-Fock (HF) method with the 3-21G(d) basis set and density functional theory (DFT) utilizing the B3LYP functional with the 6-31G(d) basis set were used for the geometry optimization and the energy level calculation of the ground state of these complexes; respectively. Excited triplet and singlet states are examined using the time-dependent density functional theory (TD-DFT). As a result; it was found that these complexes produced a pure red emission due to the elongated conjugation length. In particular; it is concluded that the Ir(III) complex with pbq-CF3 ligands exhibits the largest emission efficiency and emits light of the purest red wavelength. © 2006 The Japan Society of Applied Physics;
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页码：563 / 567
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