University of Oulu

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.

Oligopyrrolic Cu(II)-based tetragonal cage : synthesis, structure, and spectral and magnetic properties

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Author: Zhu, Zhenhua1,2; Liu, Shuting1; Zhao, Chen1,3;
Organizations: 1State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
2University of Chinese Academy of Sciences, Beijing 100049, China
3School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei 230026, China
4NMR Research Unit, University of Oulu, P. O. Box 8000, Finland
Format: article
Version: accepted version
Access: embargoed
Persistent link:
Language: English
Published: Royal Society of Chemistry, 2022
Publish Date: 2023-08-17


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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Series: Dalton transactions
ISSN: 1477-9226
ISSN-E: 1477-9234
ISSN-L: 1477-9226
Volume: 51
Issue: 36
Pages: 13596 - 13600
DOI: 10.1039/d2dt02491h
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Funding: This work was supported by the National Natural Science Foundation of China (21871247), the Key Research Program of Frontier Sciences, CAS (ZDBS-LY-SLH023), the Key Research Program of the Chinese Academy of Sciences (ZDRW-CN-2021-3-3) and the National Science and Technology Major Project (2020YFE0204500). A. M. acknowledges the funding provided by the Academy of Finland (grant no. 332294) and the University of Oulu (Kvantum Institute). Computational resources were provided by CSC-IT Center for Science in Finland and the Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533).
Academy of Finland Grant Number: 332294
Detailed Information: 332294 (Academy of Finland Funding decision)
Copyright information: © The Royal Society of Chemistry 2022.