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TDDFT study on recognition mechanism for the oxygen sensing of the cyclometalated platinum (II) complex
Tong Huan1,2; Zhao Zhengyan1; Li Guanglan1; Gao Liguo1; Zhao Ningjiu2; Li Peng2; Jia Yan2; Zhou Chenyang3; Zhang Mingzhen3; Wang Yong3; Hao Ce1; Tang Xiaoying3
关键词Recognition Mechanism Sensor Charge Transfer Excited State H-bond
刊名SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2017-08-05
DOI10.1016/j.saa.2017.04.048
183页:371-377
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Technology
类目[WOS]Spectroscopy
研究领域[WOS]Spectroscopy
关键词[WOS]DUSCHINSKY ROTATION ; TRACE OXYGEN ; FLUORESCENCE ; FILM ; SENSORS ; POLYMER ; LUMINESCENCE ; FULLERENE ; FORMALISM ; SOLVENTS
英文摘要The influence of oxygen molecule on the luminescent properties of a cyclometalated Pt(II) complex Lxp1, was investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. Analysis of frontier molecular orbitals and electronic configuration indicated that the highest-occupied molecular orbital of the Lxp1 has a significant mixture of metal Pt (d) as well as 2-phenylpyridine and acetyl acetone(pi). The lowest-unoccupied orbital of the Lxp1 primarily locates on pi* of 2-phenylpyridineligands. The emission mechanism of the cyclometalated Pt(II) complex Lxp1 is assigned to the mixing of ligand-to-metal charge transfer and ligand-to-ligand charge transfer. The emission mechanism of the Lxp1-O-2 complex can be attributed to the charge transfer from the oxygen molecule to the luminescent material Lxp1. Our study showed that intermolecular hydrogen bonding between the Lxp1 and oxygen molecule was strengthened by the calculation of electronic excitation, leading to a luminescence-decreasing phenomenon. The calculation of the radiative and non-radiative decay rate constants of the Lxp1 and the Lxpl-O-2 complex demonstrates that the phosphorescence from T-1-S-0 of the Lxp1 would alter to the internal conversion from T-1-T-0 of the Lxp1-O-2 Complex. This alteration further explains the luminescence quenching phenomenon of the cyclometalated Pt(II) complex Lxp1 after interacting with oxygen molecule. (C) 2017 Elsevier B.V. All rights reserved.
语种英语
WOS记录号WOS:000403130900048
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152240
专题中国科学院大连化学物理研究所
作者单位1.Dalian Univ Technol, State Key Lab Fine Chem, Panjin 124221, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Tianjin Univ, Sch Sci, Dept Chem, Tianjin Key Lab Mol Optoelect Sci, Tianjin 300354, Peoples R China
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Tong Huan,Zhao Zhengyan,Li Guanglan,et al. TDDFT study on recognition mechanism for the oxygen sensing of the cyclometalated platinum (II) complex[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2017,183:371-377.
APA Tong Huan.,Zhao Zhengyan.,Li Guanglan.,Gao Liguo.,Zhao Ningjiu.,...&Tang Xiaoying.(2017).TDDFT study on recognition mechanism for the oxygen sensing of the cyclometalated platinum (II) complex.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,183,371-377.
MLA Tong Huan,et al."TDDFT study on recognition mechanism for the oxygen sensing of the cyclometalated platinum (II) complex".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 183(2017):371-377.
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