Citation: Li-Hai FU, Xiu-Mei LI, Bo LIU, Shi ZHOU. Two Copper Coordination Polymers: Crystal Structure and Quantum Chemistry Calculation[J]. Chinese Journal of Inorganic Chemistry, ;2022, 38(11): 2249-2258. doi: 10.11862/CJIC.2022.220 shu

Two Copper Coordination Polymers: Crystal Structure and Quantum Chemistry Calculation

Li-Hai FU ¹ ,
Xiu-Mei LI ^1,, ,
Bo LIU ^2,, ,
Shi ZHOU ²

1.
Faculty of Chemistry, Tonghua Normal University, Tonghua, Jilin 134002, China
2.
Faculty of Chemistry, Jilin Normal University, Siping, Jilin 136000, China

Corresponding author: Xiu-Mei LI, lixm20032006@163.com Bo LIU, 112363305@qq.com
Received Date: 29 December 2021
Revised Date: 11 September 2022

Figures(8)

Two new metal⁃organic coordination polymers [Cu₄(4⁃nph)(L)₆]_n (1) and {[Cu₂(bda)₂(bib)₂(H₂O)₄]·4H₂O}_n (2) were prepared under hydrothermal conditions by employing 4⁃nitrophthalic acid (4⁃H₂nph)/2, 2'⁃bipyridine⁃4, 4'⁃dicarboxylic acid (H₂bda) as the primary ligand and 3⁃(2⁃pyridyl)pyrazole (HL)/1, 4⁃bis(imidazol⁃1⁃yl)⁃butane (bib) as the ancillary ligand. They were characterized by elemental analysis, infrared spectroscopy, thermogravimetry, X⁃ray single crystal diffractometer, and X⁃ray powder diffractometer. The results show that complex 1 belongs to monoclinic system, C2/c space group with cell parameters: a=1.956 16(8) nm, b=1.290 68(8) nm, c=2.160 34(12) nm, β=97.073(2)°, V=5.412 9(5) nm³, Z=4; and complex 2 crystallizes in triclinic system, P1 space group with cell parameters: a=0.962 22(15) nm, b=1.102 90(17) nm, c=1.404 3(2) nm, α=72.752(4)°, β=79.271(4)°, γ=67.065(3)°, V=1.306 6(4) nm³, Z=1. In complex 1, the carboxyl ligand 4⁃nph^2- bridges the metal centers via monodentate modes. The metal centers are coordinated by 4⁃nph^2- to form a 1D structure. In complex 2, the flexible bib linked metal centers to form a dinuclear structure with a 26⁃member ring. In addition, the quantum⁃chemical calculations were accomplished on"molecular fragments"extracted from the crystal structure of 1 using the PBE0/LANL2DZ method in the Gaussian 16 program. The calculation values denoted the distinct covalent interaction between the coordinated atoms and Cu(Ⅱ) ion.
- coordination polymers,
- hydrothermal synthesis,
- crystal structure,
- quantum⁃chemical
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