Theoretical Study of Ir(III) Complexes of Fluorinated Phenylbenzoquinoline as Red Phosphorescent Material
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概要
- 論文の詳細を見る
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.
- 2006-01-15
著者
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Ha Yunkyoung
Department Of Science Hongik University
-
Park No
Research Institute For Science And Technology Hongik University
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Kim Young
Department Of Agricultural Chemistry The University Of Tokyo
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Lee Young
Department Of Aerospace Information Engineering The Konkuk University
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Park No
Research Institute for Science and Technology, Hongik University, Seoul 121-791, Korea
-
Kim Young
Department of Science, Hongik University, Seoul 121-791, Korea
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Lee Young
Department of Molecular Electronics Engineering, Hongik University, Seoul 121-791, Korea
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Ha Yunkyoung
Department of Science, Hongik University, Seoul 121-791, Korea
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