Citation: Li YAN, Xue MENG, Yue XU, Wei LIU. Synthesis, Crystal Structure, Theoretical Calculation, and Photophysical Property of a New Cd(II) Complex Based on N-heterocyclic Ligand and Isophthalic Acid[J]. Chinese Journal of Structural Chemistry, ;2021, 40(3): 329-335. doi: 10.14102/j.cnki.0254–5861.2011–2864 shu

Synthesis, Crystal Structure, Theoretical Calculation, and Photophysical Property of a New Cd(II) Complex Based on N-heterocyclic Ligand and Isophthalic Acid

Li YAN ^a,, ,
Xue MENG ^a ,
Yue XU ^a ,
Wei LIU ^b,,

a.
Key Laboratory of Preparation and Applications of Environmental Friendly Materials, Ministry of Education, Jilin Normal University, Siping, Jilin 136000, China
b.
College of Computer Science, Jilin Normal University, Siping, Jilin 136000, China

Corresponding author: Li YAN, yanli820618@163.com Wei LIU,
Received Date: 28 April 2020
Accepted Date: 6 July 2020

Fund Project: National Natural Science Foundation of China 21878120

Figures(8)

A new metal-organic coordination complex [Cd(imp)(m-bdc)]_n (1, ipm = 5-(1H-imidazo[4, 5-f][1, 10] phenanthrolin-2-yl)-2-methoxyphenol, m-bdc = isophthalic acid) has been synthesized by hydrothermal reaction and characterized by elemental analysis, thermogravimetric (TG) analysis, infrared spectrum (IR) and single-crystal X-ray diffraction. Complex 1 crystallizes in monoclinic, space group C2/c with a = 15.373(5), b = 16.719(5), c = 19.406(6) Å, β = 106.995(5)°, V = 4770(2) Å³, C₂₈H₁₈CdN₄O₆, M_r = 618.86, D_c = 1.724 g/cm³, μ(MoKα) = 0.971 mm^–1, F(000) = 2480, Z = 8, the final R = 0.0391 and wR = 0.1044 for 4701 observed reflections (I > 2σ(I)). Single-crystal X-ray diffraction reveals that 1 exhibits a one-dimensional (1D) double-chain architecture, and the H-bond intersections link the 1D double-chain architecture into a 2D layer structure. TG analysis shows clear courses of weight loss, which corresponds to the decomposition of different ligands. We also study the luminescent properties of complex 1. In addition, to elucidate the essential electronic characters of this complex, theoretical calculation analysis was performed by the PBE0/LANL2DZ method in Gaussian 03 Program.
- Cd(II) complex,
- crystal structure,
- fluorescence,
- theoretical calculation
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