Citation: Jia LI, Lian-Shui SHI, Xiu-Guang YI, Xiao-Niu FANG, Ting GUO, Yong-Xiu LI. Preparation, Structure, Fluorescence, Semiconductor Properties and TDDFT Calculation of a Mononuclear Zinc Complex with Mixed Ligands[J]. Chinese Journal of Structural Chemistry, ;2020, 39(3): 551-558. doi: 10.14102/j.cnki.0254–5861.2011–2475 shu

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

Jia LI ^a ,
Lian-Shui SHI ^{b, c} ,
Xiu-Guang YI ^{a, b,,} ,
Xiao-Niu FANG ^a ,
Ting GUO ^a ,
Yong-Xiu LI ^b,,

a.
School of Chemistry and Chemical Engineering, Jinggangshan University, Ji'an 343009, China
b.
School of Chemistry, Nanchang University, Nanchang 330000, China
c.
School of Stomatology, Nanchang University; The Key Laboratory of Oral Biomedicine, Nanchang 330000, China

Corresponding author: Xiu-Guang YI, jayxgggchem@163.com Yong-Xiu LI, yxli@ncu.edu.cn
Received Date: 29 May 2019
Accepted Date: 6 September 2019

Fund Project: the National Natural Science Foundation of China 51363009Jiangxi Provincial Department of Education's Item of Science and Technology & Higher Education and Teaching Reform GJJ160745Jiangxi Provincial Department of Education's Item of Science and Technology & Higher Education and Teaching Reform GJJ170652Jiangxi Provincial Department of Education's Item of Science and Technology & Higher Education and Teaching Reform JXJG-17-9-14Jiangxi Provincial Health Planning Commission's Item of Science and Technology 20194083Doctoral Research Start up Foundation of Jinggangshan University JZB1321Doctoral Research Start up Foundation of Jinggangshan University JZB1905

Figures(9)

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.
- crystal structure,
- photoluminescence,
- semiconductor,
- TDDFT,
- LLCT
1. [1]
  Ramdass, A.; Sathish, V.; Babu, E.; Velayudham, M.; Thanasekaran, P.; Rajagopal, S. Recent developments on optical and electrochemical sensing of copper(Ⅱ) ion based on transition metal complexes. Coord. Chem. Rev. 2017, 343, 278–307. doi: 10.1016/j.ccr.2017.06.002
2. [2]
  Sun, C.; Xu, G.; Jiang, X. M.; Wang, G. E.; Guo, P. Y.; Wang, M. S.; Zheng, F. K. A design strategy for improving optical and electrical properties and stability of lead-halide semiconductors. J. Am. Chem. Soc. 2018, 140, 2805–2811. doi: 10.1021/jacs.7b10101
3. [3]
  Chen, H. J.; Lyu, G. Y.; Yue, Y. F.; Wang, T. W.; Li, D. P.; Shi, H.; Xing, J. N.; Shao, J. Y.; Zhang, R.; Liu, J. Improving photovoltaic performance by installing alkyl chains perpendicular to π-conjugated plane of organic dye-sensitized solar cells. J. Mater. Chem. C 2019, 7, 7249–7258. doi: 10.1039/C9TC01520E
4. [4]
  Yang, J.; Zhang, F.; Wang, X.; He, D.; Wu, G.; Yang, Q.; Hong, X.; Wu, Y.; Li, Y. Porous molybdenum phosphide nano-octahedrons derived from confined phosphorization in UIO-66 for efficient hydrogen evolution. Angew. Chem. Int. Ed. 2016, 55, 12854–12858. doi: 10.1002/anie.201604315
5. [5]
  Kuang, H. M.; Zhang, Z. X.; Lin, L. Z.; Chen, H. L.; Chen, W. T. Preparation, structure, photoluminescence and energy transfer mechanism of a novel holmium complex. Chin. J. Struct. Chem. 2019, 38, 337–344.
6. [6]
  Wang, T. W.; Chen, H. J.; Zhang, R.; Liu, J. The research of down conversion materials based on metal-complexes for solar cells. Chin. J. Inorg. Chem. 2018, 34, 1007–1017.
7. [7]
  Wen, J. W.; Chen, W. T.; Zhang, Z. X.; Tao, W. J.; Liu, C. The mixed-ligand strategy to assemble a europium metal-organic framework with a 2-fold-interpenetrated network. J. Solid State Chem. 2018, 263, 30–35. doi: 10.1016/j.jssc.2018.04.006
8. [8]
  Mendes, R. F.; Ananias, D.; Carlos, L. D.; Rocha, J.; Almeida Paz, F. A. Photoluminescent lanthanide-organic framework based on a tetraphosphonic acid linker. Cryst. Growth Des. 2017, 17, 5191–5199. doi: 10.1021/acs.cgd.7b00667
9. [9]
  Malakhovskii, A.; Gnatchenko, S. L.; Kachur, I. S.; Piryatinskaya, V. G. Transformation of the HoFe₃(BO₃)₄ absorption spectra at reorientation magnetic transitions and local properties in the excited 5F5 states of the Ho³⁺ ion. Phys. Rev. B 2017, 96, 224430–224440. doi: 10.1103/PhysRevB.96.224430
10. [10]
  Yi, X. G.; Chen, W. T.; Huang, J. G.; Zhang, D. W.; Wang, Y. F. Synthesis, structure, photoluminescent and semiconductor properties of, and theoretical calculations for, a novel zinc complex. J. Chem. Res. 2017, 41, 586–590. doi: 10.3184/174751917X15065183733141
11. [11]
  Malecki, J. G.; Kruszynski, R.; Tabak, D. The reactions of 8-hydroxyquinoline with [RuHCl(CO)(PPh₃)₃]: a new ruthenium(Ⅱ) carbonyl complex with a N-donor ligand. Polyhedron 2007, 26, 4201–4208. doi: 10.1016/j.poly.2007.05.026
12. [12]
  Yi, X. G.; Liu, Y. Z.; Fang, X. N.; Zhou, X. Y.; Li, Y. X. Crystal structure and properties of [PrCl(H₂O)₃(L)(HL)]_nnCl (HL = 3-hydroxy-2-methylquinoline-4-carboxylic acid) with one-dimensional chains. Chin. J. Struct. Chem. 2019, 38, 325–330.
13. [13]
  Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, M. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc. : Wallingford, CT. Gaussion 09, Revision D. 01 2013.
14. [14]
  Sung, Y. C.; Jin, H. A.; Jae, D. H. Protein tyrosine phosphatase 1B inhibitors: heterocyclic carboxylic acids. Bull. Korean Chem. Soc. 2003, 24, 1455–1465. doi: 10.5012/bkcs.2003.24.10.1455
15. [15]
  Yu, J. W.; Ning, L. N. A new method for the synthesis of indigo. J. Taiyuan Norm. Univer. (Natural Science Edition) 2016, 15, 77–80.
16. [16]
  Dolomanov, O. V.; Bourhis, L. J.; Gildea, R. J. Olex2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. 2009, 42, 339–341. doi: 10.1107/S0021889808042726
17. [17]
  Sheldrick, G. M. A short history of SHELX. Acta Cryst. A 2008, 64, 112–122. doi: 10.1107/S0108767307043930
18. [18]
  Sheldrick, G. M. Crystal structure refinement with SHELXL. Acta Cryst. C 2015, 71, 3–8. doi: 10.1107/S2053229614024218
19. [19]
  Brown, I. D.; Altermat, D. Bond-valence parameters obtained from a systematic analysis of the Inorganic crystal structure database. Acta Cryst. B 1985, 41, 244–247.
20. [20]
  Tian, L.; Yang, N.; Zhao, G. Syntheses, structures, and luminescent properties of zinc(Ⅱ) complexes assembled with aromatic polycarboxylate and 1, 3-bis(1, 2, 4-triazol-1-yl)propane. Inorg. Chem. Commun. 2010, 13, 1497–1500. doi: 10.1016/j.inoche.2010.08.026
21. [21]
  Kozachuk, O.; Khaletshaya, K.; Halbherr, M. Microporous mixed-metal layer-pillared [Zn_1-xCu_x(bdc)(dabco)_0.5]MOFs: preparation and characterization. Eur. Inorg. Chem. 2012, 10, 1688–1695.
22. [22]
  Huang, F. Q.; Mitchell, K.; Ibers, J. A. New layered materials: syntheses, structures, and optical and magnetic properties of CsGdZnSe₃, CsZrCuSe₃, CsUCuSe₃, and BaGdCuSe₃. Inorg. Chem. 2001, 40, 5123–5129. doi: 10.1021/ic0104353
23. [23]
  Becke, A. D. A new mixing of hartree-fock and local density functional theories. J. Chem. Phys. 1993, 98, 5648–5652. doi: 10.1063/1.464913
24. [24]
  Lee, C.; Yang, W.; Parr, R. G. Development of the colle-salvetti correlation-energy formula into a functional of the electron-density. Phys. Rev. B 1988, 37, 785–789. doi: 10.1103/PhysRevB.37.785
25. [25]
  Bensch, W.; Dűrichen, P.; Helmer, O.; Reller, A.; Sazama, U. Metal selective redox processes in the ternary compound ZrSiTe. Inorg. Chim. Acta 1996, 252, 47–53. doi: 10.1016/S0020-1693(96)05297-8
26. [26]
  Tillinski, R.; Rumpf, C.; Näther, C.; Dűrichen, P. Synthesis, crystal structures, and optical properties of new quaternary metal chalcogenides of group 5: Cs₂AgVS₄, K₂AgVSe₄, Rb₂AgVSe₄, Rb₂AgNbS₄, and Cs₂AgNbSe₄. Chem. Inform. 1998, 624, 1285–1290.
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