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Updated: Aug 12, 2025
Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers
Published on: May 12, 2023
Theoretical study of phenylbismuth anion as a blueprint for main-group single-molecule magnets
1NMR Research Unit, University of Oulu, P.O. Box 8000, Oulu, FI-90014, Finland. akseli.mansikkamaki@oulu.fi.
Abstract:
The hypothetical [BiPh]- anion obtained by a one-electron reduction from the respective bismuthinidene is proposed as a basis for constructing single-molecule magnets (SMMs) consisting purely of main-group elements. Based on high-level quantum-chemical calculations, the [BiPh]- anion is predicted to be a SMM with an effective barrier of 6418 cm-1 for the relaxation of magnetization. This barrier is much larger than any effective barrier observed so far in any experimentally characterized SMM. The reduction potential for the [BiPh]-/BiPh couple is calculated as -1.5 V, which implies that the [BiPh]- moiety is accessible from stable bismuthinidenes containing a BiPh moiety and sufficient steric protection for the reactive Bi atom. Thus, [BiPh]- provides a blueprint for the realization of purely main-group SMMs which can surpass in their properties the best known dysprosium-based SMMs.
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