Preparation, Structure, Fluorescence,Semiconductor Properties and TDDFT Calculation of a Mononuclear Zinc Complex with Mixed LigandsLigands

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摘要 A novel zinc complex [ZnL(bipy)(H2O)]H2O with mixed ligands of 3-hydroxy- 2-methylquinoline-4-carboxylic acid (HL) and bipy (bipy = 2,2΄-bipyridine) was synthesized by solvothermal reaction and its crystal structure was determined by single-crystal X-ray diffraction technique. The title compound crystallizes in the orthorhombic system of Pbca space group, and exists as an isolated mononuclear complex. The intermolecular hydrogen bonds and strong π…π stacking interactions form a three-dimensional (3-D) supramolecular network. Solid-state photoluminescence spectrum reveals that it shows an emission in the blue region of the light spectrum. Time-dependent density functional theory (TDDFT) calculations reveal that this emission can be attributed to ligand-to-ligand charge transfer (LLCT). Solid-state diffuse reflectance data show that there is a narrow optical band gap of 1.83 eV.

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	李佳
	石连水
	易绣光
	方小牛
	郭婷
	李永绣

关键词 ： crystal structure, photoluminescence, semiconductor, TDDFT, LLCT

Abstract：A novel zinc complex [ZnL(bipy)(H2O)]H2O with mixed ligands of 3-hydroxy- 2-methylquinoline-4-carboxylic acid (HL) and bipy (bipy = 2,2΄-bipyridine) was synthesized by solvothermal reaction and its crystal structure was determined by single-crystal X-ray diffraction technique. The title compound crystallizes in the orthorhombic system of Pbca space group, and exists as an isolated mononuclear complex. The intermolecular hydrogen bonds and strong π…π stacking interactions form a three-dimensional (3-D) supramolecular network. Solid-state photoluminescence spectrum reveals that it shows an emission in the blue region of the light spectrum. Time-dependent density functional theory (TDDFT) calculations reveal that this emission can be attributed to ligand-to-ligand charge transfer (LLCT). Solid-state diffuse reflectance data show that there is a narrow optical band gap of 1.83 eV.

Key words： crystal structure photoluminescence semiconductor TDDFT LLCT

收稿日期: 2019-05-29 出版日期: 2020-03-12

基金资助:This work was supported by the National Natural Science Foundation of China (51363009), Jiangxi Provincial Department of Education’s Item of Science and Technology & Higher Education and Teaching Reform (GJJ160745, GJJ170652, JXJG-17-9-14), Jiangxi Provincial Health Planning Commission’s Item of Science and Technology (20194083) and Doctoral Research Start up Foundation of Jinggangshan University (JZB1321, JZB1905)

通讯作者: jayxgggchem@163.com E-mail: jayxgggchem@163.com

引用本文:

李佳;石连水;易绣光;方小牛;郭婷;李永绣. Preparation, Structure, Fluorescence,Semiconductor Properties and TDDFT Calculation of a Mononuclear Zinc Complex with Mixed LigandsLigands[J]. 结构化学, 2020, 39(3): 551-558.
LI Jia;SHI Lian-Shui;YI Xiu-Guang;FANG Xiao-Niu;GUO Ting;LI Yong-Xiu. Preparation, Structure, Fluorescence,Semiconductor Properties and TDDFT Calculation of a Mononuclear Zinc Complex with Mixed Ligands. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2020, 39(3): 551-558.

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http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2020/V39/I3/551

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