- Preparation, photoluminescence, semiconductor properties, and theoretical calculations for a novel zinc zero-dimensional structure complex
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The complex [Zn(CH3OH)4(MCA)2] (3-hydroxy-2-methylquinoline-4-carboxylic acid) has been synthesized through hydrothermal reactions and characterized by single-crystal X-ray diffraction. Its solid-state photoluminescence spectrum shows an emission in the blue region, which is assigned to ligand-to-metal charge transfer on the basis of time-dependent density functional theory calculations. Solid-state diffuse reflectance measurements show the existence of a narrow optical band gap of 1.73 eV.
- Yi, Zhi-Qiang,Fang, Xiao-Niu,Cao, Zi-Yi,Wei, Yao,Li, Ya-Jing,Yi, Xiu-Guang
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- Synthesis, Characterization, Properties, and Theoretical Calculation of an Inorganic–Organic Hybrid Mononuclear Copper(II) Complex Containing 3-Hydroxy-2-methyl-quinoline-4-carboxylate
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Abstract: A novel copper complex [CuL(bipy)(H2O)]·H2O was synthesized by solvothermal reaction and its crystal structure was determined by single-crystal X-ray diffraction technique. (HL = 3-hydroxy-2-methylquinoline4-carboxylic acid; bipy = 2,2′-bipyrdine) The title complex (1) crystallizes in the orthorhombic system of the Pbca space group, and exists as an isolated mononuclear structure. The intermolecular hydrogen bonds and the strong π···π stacking interactions yield a three-dimensional (3-D) supramolecular network. Solid-state photoluminescence spectrum uncovers that it shows an emission in the pale blue region of the light spectrum. It has remarkable CIE (Commission Internationale de I’éclairage) chromaticity coordinates of (0.2656, 0.3162), so it may be a very promising color lighting and display converter. Time-dependent density functional theory (TDDFT) calculation reveals that this emission is caused by to the ligand-to-ligand charge transfer (LLCT). Solid-state diffuse reflectance data shows that there is a narrow optical band gap of 1.38?eV. Therefore, it could be probably a candidate for narrow band gap semiconductors. Graphic Abstract: A novel copper (II) complex is synthesized via solvothermal reactions, which is characteristic of an isolated structure, at the same time, it displays a wide and intense photoluminescence emission band in the pale blue region and theoretical study reveals that the photoluminescence emission is originated from the ligand-to-ligand charge transfer transition.[Figure not available: see fulltext.]
- Yi, Xiu-Guang,Fang, Xiao-Niu,Wang, Yin-Feng,Guo, Jin,Li, Jia
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- Hydrothermal preparation, crystal structure, a series of properties and theoretical calculation of a novel cadmium compound
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A novel cadmium compound [CdL(bipy)2]·6H2O was synthesized by hydrothermal method, and its crystal structure was determined by single-crystal X-ray diffraction. The title compound crystallized in the monoclinic system of the C2/c space group, and existed as an isolated monocyte structure. The strong π…π stacking interactions produces one-dimensional (1-D) chains and a three-dimensional (3-D) supramolecular structure is formed by a large number of intermolecular hydrogen bonds. A series of properties of the title compound were tested by solid state photoluminescence, CIE analysis and solid-state diffuse reflectance, and the charge transfer of the title compound was studied by time-dependent density functional theory.
- Wang, Yin-Feng,Yi, Xiu-Guang,Fang, Xiao-Niu,Li, Jia,Xu, Yao,Xie, Shi-Kun
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- Hydrothermal Preparation, Crystal Structure, Photophysical Properties and Theoretical Calculation of a Cu(II) Complex
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Abstract: A novel Cu(II) compound [CuL2]·2H2O was synthesized by hydrothermal methods, and its crystal structure was determined by single-crystal X-ray diffraction. The title compound crystallized in the monoclinic space group P21/c as an isolated monocyte structure. The strong π…π stacking and hydrogen bonding interactions produce one-dimensional (1D) chains. A series of properties of the title compound were tested by solid state photoluminescence, CIE analysis and solid-state diffuse reflectance. The results show that the compound is a blue light emitter, CIE (0.1291, 0.0783) and has an energy bandwidth of 1.65?eV. Time-dependent density functional theory (TDDFT) calculation results show that the emission of the compound can be attributed to charge transfer from metal to ligand and ligand to ligand (MLCT and LLCT). Graphic Abstract: A novel Cu (II) complex is synthesized via hydrothermal preparation, which is characteristic of an isolated structure, at the same time, it displays a narrow and intense photoluminescence emission band in the blue region and theoretical study reveals that the photoluminescence emission is originated from the metal-to-ligand and ligand-to-ligand charge transfer transition. [Figure not available: see fulltext.]
- Wang, Yin-Feng,Yi, Xiu-Guang,Fang, Xiao-Niu,Guo, Jin,Lai, Fei-Ping,Xie, Shi-Kun
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- Hydrothermal preparation, crystal structure, photoluminescence and UV-visible diffuse reflectance spectroscopic properties of a novel mononuclear zinc complex
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A novel mononuclear zinc complex [ZnL(Phen)(H2O)] · H2O containing the mixed ligands of Phen (Phen = 1,10-phenanthroline) and 3-hydroxy-2-methylquinoline-4-carboxylic acid (HL) was prepared by hydrothermal synthesis and its crystal structure was characterized by X-ray single-crystal diffraction method. The title complex crystallizes in the orthorhombic systems and forms monomeric units. The molecules in the title complex are connected through the interactions of hydrogen-bonding and p···p interactions to give a three-dimensional (3D) supramolecular structure. The fluorescence result discovers a wide emission band in the violet blue region. 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 shows there is a wide optical band gap.
- Fang, Xiao-Niu,Guo, Jin,Li, Jia,Xie, Zhen-Ping,Yi, Xiu-Guang
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p. 507 - 515
(2020/07/31)
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- Preparation, structure, photoluminescent and semiconductive properties, and theoretical calculation of a mononuclear nickel complex with 3-hydroxy-2-methylquinoline-4-carboxylato ligand
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A novel nickel complex with mixed ligands [Ni(L)2(EtOH)2(MeOH)2] (HL = 3-hydroxy-2-methylquinoline-4-carbox-ylic acid) has been synthesized through solvothermal reaction and its crystal structure was determined by single-crystal X-ray diffraction technique. Single-crystal X-ray diffraction analyses reveals that the title compound crystallizes in the triclinic system of the P–1 space group, and exists as isolated mononuclear complex. The intermolecular hydrogen bonds lead to the formation of chains, and the layered supramolecular structure is formed by the strong π???π stacking interactions. Solid-state photoluminescent characterization reveals that the title compound has an emission in the green region. Time-dependent density functional theory (TDDFT) calculation shows that the nature of the photoluminescence of the title compound originates from the ligand-to-ligand charge transfer (LLCT; from the HOMO of the p-orbital of ligand HMCA to the LUMO of the oxygen atoms). A wide optical band gap of 2.25 eV is found by the solid-state UV/vis diffuse reflectance spectrum.
- Fang, Xiao-Niu,Li, Jia,Yi, Xiu-Guang,Luo, Qi,Chen, Jia-Yi,Li, Yong-Xiu
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p. 414 - 420
(2019/07/12)
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