Citation: Ya-Ru PAN, Xiu-Mei LI, Bo LIU, Shi ZHOU. Synthesis, Crystal Structure and Quantum Chemistry of a Pb(Ⅱ) Coordination Polymer Based on Adipic Acid and Phenanthroline Derivatives[J]. Chinese Journal of Structural Chemistry, ;2021, 40(11): 1482-1488. doi: 10.14102/j.cnki.0254-5861.2011-3195 shu

Synthesis, Crystal Structure and Quantum Chemistry of a Pb(Ⅱ) Coordination Polymer Based on Adipic Acid and Phenanthroline Derivatives

Ya-Ru PAN ^a ,
Xiu-Mei LI ^a,, ,
Bo LIU ^b,, ,
Shi ZHOU ^b

a.
Faculty of Chemistry, Tonghua Normal University, Tonghua 134002, China
b.
Faculty of Chemistry, Jilin Normal University, Siping 136000, China

Corresponding author: Xiu-Mei LI, lixm20032006@163.com Bo LIU, 112363305@qq.com
Received Date: 26 March 2021
Accepted Date: 13 May 2021

Fund Project: Jilin Science and Technology Development Program JJKH20180776KJJilin Normal University Graduate Innovation Program 201939

Figures(6)

A new Pb(Ⅱ) coordination polymer, [Pb(adip)(L)₂]_n (1, H₂adip = adipic acid, L = 2-(4-N, N΄-dimethylphenyl)-1-H-imidazo[4, 5-f][1,10] phenanthroline), was synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction, powder XRD, FT-IR, thermogravimetric, fluorescence spectrum and elemental analysis techniques. Complex 1 crystallizes in triclinic system, space group P\begin{document}$ \overline 1 $\end{document} with a = 11.406(3), b = 12.036(4), c = 17.520(5) Å, V = 2228.3(11) Å³, M_r = 1028.09, D_c = 1.532 g·cm^-3, F(000) = 1024, μ(MoKα) = 3.842, R_int = 0.0274 and Z = 2. The final R = 0.1055 and wR = 0.3277 for 6954 observed reflections with I > 2σ(I). It features a one-dimensional chain linked by adip^2- ligand. Moreover, complex 1 exhibits strong green luminescence with emission peak of 514 nm. In addition, the quantum-chemical calculations were accomplished on ΄molecular fragments΄ extracted from the crystal structure of 1 using the PBE0/LANL2DZ method built in Gaussian 16 Program. The calculation values denoted the distinct covalent interaction between the coordinated atoms and Pb(Ⅱ) ion.
- coordination polymer,
- hydrothermal synthesis,
- crystal structure,
- luminescence property,
- quantum-chemical
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