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The effect of phenyl group on the electronic and phosphorescent properties of cyclometalated analogues of platinum(II) terpyridine complexes: a theoretical study

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Abstract

In this work, we theoretically investigate the effect of phenyl group on the electronic and phosphorescent properties of cyclometalated platinum(II) complexes, thereby designing an efficient blue emitting material. Three platinum(II) complexes Pt(N^N^N)Cl (N^N^N = terpyridine), Pt(N^C^N)Cl (N^C^N = 1,3-di(2-pyridyl)-benzene) and Pt(N^N^C)Cl (N^N^C = 6-phenyl-2,2′-bipyridines) are chosen as the models. Their electronic and phosphorescent properties are investigated utilizing quantum theoretical calculations. The results reveal that the phenyl group significantly affects the molecular and electronic structures, charge distribution and phosphorescent properties. The coordination bond length trans to phenyl group is the longest among the same type of bonds owing to the trans influence of phenyl group. Moreover, the phenyl group largely restricts the geometry relaxation of cyclometalated ligand. The strong σ-donor ability of Pt–C bond makes more electrons center at Pt atom and the fragments trans to phenyl group. In comparison with Pt(N^N^N)Cl and Pt(N^N^C)Cl, the complex Pt(N^C^N)Cl has the smallest excited-state geometry relaxation and the biggest emission energy and spatial overlap between the transition orbitals in the emission process. As a result, Pt(N^C^N)Cl has the largest emission efficiency, which well agrees with the experimental observation. Based on these calculation results, a potentially efficient blue-emitting material is designed via replacing pyridine groups in Pt(N^C^N)Cl by 3-methylimidazolin-2-ylidene.

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Acknowledgments

The authors gratefully acknowledge the financial support from the National Natural Science Foundation of China (Project Nos. 20373009, 20573016 and 20703008), Chang Jiang Scholars Program (2006), Program for Changjiang Scholars and Innovative Research Team in University (IRT0714), the Science Foundation for Young Teachers of NENU (No. 20081002, 20070304 and 20070309), and the Training Fund of NENU’s Scientific Innovation Project (NENU-STC07017). The Opening Project of Key Laboratory for Chemistry of Low-Dimensional Materials of Jiangsu Province (No. JSKC07034) is also greatly appreciated.

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Authors and Affiliations

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, China

    L. L. Shi, S. S. Zhao, H. Li & Zhongmin Su

  2. State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, 130022, Changchun, Jilin, China

    T. Li

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  1. L. L. Shi
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Correspondence to Zhongmin Su.

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Shi, L.L., Li, T., Zhao, S.S. et al. The effect of phenyl group on the electronic and phosphorescent properties of cyclometalated analogues of platinum(II) terpyridine complexes: a theoretical study. Theor Chem Acc 124, 29–36 (2009). https://doi.org/10.1007/s00214-009-0573-5

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