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Updated: May 29, 2026
Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
A theoretical study of the 3d-M(smif)2 complexes: structure, magnetism, and oxidation states
Johannes Hachmann1, Brenda A Frazier, Peter T Wolczanski
1Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA.
Abstract:
We carry out a theoretical investigation of the recently reported M(smif)(2) series1,2 and find a number of interesting phenomena. These include complex potential energy surfaces with near-degenerate stationary points, low-lying states, non-trivial electron configurations, as well as non-innocent ligand behavior. The M(smif)(2) exhibit a delicate balance between geometry and electronic structure, which has implications not only for their reactivity but also for controlling their properties through ligand design. We address methodological issues and show how conceptual quantities such as oxidation states and electronic configurations can be extracted through a simple analysis of the electron and spin densities-without a complicated examination of the underlying orbitals.
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