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Updated: Jun 19, 2026

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
An in-depth theoretical approach to the design of Cu(II) hybrid-spin magnets
Julia Romanova1, Tsveta Miteva, Anela Ivanova
1University of Sofia, Faculty of Chemistry, 1 James Bourchier Ave., 1164 Sofia, Bulgaria.
Abstract:
The importance of strict adherence to proper symmetry and careful examination of various Jahn-Teller isomers was demonstrated on geometrically optimized models of Cu(acac)(2)(3NOPy)(2) and Cu(acac)(2)(4NOPy)(2) complexes. It was shown that qualitatively the results are basis-set-independent. Spin density distribution and natural orbital analysis allowed rationalization of the stable spin states of the complexes. Based on comparison between the characteristics of the free radical-ligand and the complex with Cu(acac)(2), a protocol for molecular design of Cu(II) spin-hybrid systems with desired magnetic properties is suggested.
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