Citation: Ran ZHUANG, Xinru WANG, Ruwei SHEN, Dunru ZHU. Syntheses, crystal structures and Hirshfeld surface analyses of three 3-pyridazinyl-substituted triaryltriazoles and their Cu(Ⅱ) complexes[J]. Chinese Journal of Inorganic Chemistry, ;2026, 42(8): 1712-1722. doi: 10.11862/CJIC.20260136 shu

Syntheses, crystal structures and Hirshfeld surface analyses of three 3-pyridazinyl-substituted triaryltriazoles and their Cu(Ⅱ) complexes

Ran ZHUANG ¹ ,
Xinru WANG ¹ ,
Ruwei SHEN ¹ ,
Dunru ZHU ^{1, 2,,}

1.
College of Chemical Engineering, State Key Laboratory of Material-Oriented Chemical Engineering, Nanjing Tech University, Nanjing 211816, China
2.
State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing 210023, China

Corresponding author: Dunru ZHU, zhudr@njtech.edu.cn
Received Date: 18 April 2026
Revised Date: 13 May 2026

Figures(6)

Three new 3-pyridazinyl-substituted triaryltriazoles, 4-(4-R-phenyl)-3-(2-pyridyl)-5-(3-pyridazinyl)-1,2,4-triazole (L¹: R=OCH₃; L²: R=H; L³: R=F) and their Cu(Ⅱ) complexes, trans-[Cu(L¹)₂(NO₃)₂]·H₂O (1), trans-[Cu(L²)₂(NO₃)₂] (2) and trans-[Cu(L³)₂(H₂O)₂](NO₃)₂ (3), have been synthesized and characterized by FTIR, ¹H NMR, elemental analysis and single crystal X-ray crystallography. Crystal structure analyses reveal that the supramolecular trimer (L¹)₃ and complex 3 crystallize in the triclinic P1 space group, the ligand L² and complexes 1 and 2 belong to the monoclinic P2₁/c space group, while the ligand L³ crystallizes in the monoclinic P2₁/n space group. There is a hydrogen-bonded trimer (L¹)₃ in the asymmetric unit of the ligand L¹. In the complexes 1-3, there is a distorted [CuN₄O₂] octahedron with two NO₃^- ions located in the axial positions in 1 and 2, whereas the two water molecules occupy the axial sites in 3. In the equatorial plane of 1-3, each L ligand adopts a chelating bidentate mode to bind the Cu(Ⅱ) ion through the pyridyl N atom and one triazole N atom, leaving the pyridazinyl group uncoordinated. The intermolecular interactions in the free ligands and the complexes have been explored by 3D Hirshfeld surface analyses and 2D fingerprint plots to reveal that the main intermolecular interactions are H…H and C…H/H…C contacts in (L¹)₃, H…H and N…H/H…N contacts in L², H…H, N…H/H…N and C…H/H…C in L³, H…H and O…H/H…O contacts in both 1 and 2, H…H, N…H/H…N and O…H/H…O contacts in 3.
- synthesis,
- crystal structure,
- pyridazine,
- triaryltriazole,
- Cu(Ⅱ) complex,
- Hirshfeld surface analysis
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