Citation: Xiumei LI, Yanju HUANG, Bo LIU, Yaru PAN. Syntheses, crystal structures, and quantum chemistry calculation of two Ni(Ⅱ) coordination polymers[J]. Chinese Journal of Inorganic Chemistry, ;2024, 40(10): 2031-2039. doi: 10.11862/CJIC.20240109 shu

Syntheses, crystal structures, and quantum chemistry calculation of two Ni(Ⅱ) coordination polymers

Xiumei LI ¹ ,
Yanju HUANG ^1,, ,
Bo LIU ^2,, ,
Yaru PAN ¹

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

Corresponding author: Yanju HUANG, lixm20032006@163.com Bo LIU, 112363305@qq.com
Received Date: 3 April 2024
Revised Date: 3 July 2024

Figures(10)

Two new coordination polymers, [Ni(Hpdc)(bib)(H₂O)]_n (1) and {[Ni(bib)₃](ClO₄)₂}_n (2), were prepared by mixing Ni²⁺, 3, 5-pyrazoledicarboxylic acid (H₃pdc)/p-nitrobenzoic acid and 1, 4-bis(imidazol-1-ylmethyl) butane (bib) by a hydrothermal method, respectively. X-ray crystallography reveals a 2D network constructed by six-coordinated Ni (Ⅱ) centers, bib, and Hpdc^2- ligands in complex 1, while a 2D network is built by Ni (Ⅱ) and bib ligands in 2. Furthermore, the quantum-chemical calculations have been performed on'molecular fragments'extracted from the crystal structure of 1 using the PBE0/LANL2DZ method in Gaussian 16 and the VASP program.
- coordination polymer,
- nickel(Ⅱ) complex,
- crystal structure,
- quantum-chemical calculation
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