Issue 13, 2023

Theoretical study of phenylbismuth anion as a blueprint for main-group single-molecule magnets

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.

Graphical abstract: Theoretical study of phenylbismuth anion as a blueprint for main-group single-molecule magnets

Supplementary files

Article information

Article type
Communication
Submitted
03 Jan 2023
Accepted
20 Jan 2023
First published
20 Jan 2023
This article is Open Access
Creative Commons BY license

Chem. Commun., 2023,59, 1837-1840

Theoretical study of phenylbismuth anion as a blueprint for main-group single-molecule magnets

A. Mansikkamäki, Chem. Commun., 2023, 59, 1837 DOI: 10.1039/D3CC00042G

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