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
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