Oligopyrrolic Cu(II)-based tetragonal cage : synthesis, structure, and spectral and magnetic properties
Zhu, Zhenhua; Liu, Shuting; Zhao, Chen; Li, Xiao-Lei; Mansikkamäki, Akseli; Tang, Jinkui (2022-08-17)
Zhu, Z., Liu, S., Zhao, C., Li, X.-L., Mansikkamäki, A., & Tang, J. (2022). Oligopyrrolic Cu(ii)-based tetragonal cage: Synthesis, structure, and spectral and magnetic properties. Dalton Transactions, 51(36), 13596–13600. https://doi.org/10.1039/D2DT02491H
© The Royal Society of Chemistry 2022.
The first oligopyrrolic Cu(II)-based metallocage featuring two antiferromagnetically coupled dimeric cupric tetracarboxylate units linked by a single molecule of water was assembled successfully using a nonlinear pyridine–pyrrolate ligand. Broken symmetry density functional theory (BS-DFT) calculations show that the exchange couplings between Cu(II) ions in the Cu₂ unit and over the water bridge are −298 and −0.13 cm−1, respectively.
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