University of Oulu

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

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

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Author: Mansikkamäki, Akseli1
Organizations: 1NMR Research Unit, University of Oulu, Oulu, FI-90014, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 1 MB)
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Language: English
Published: Royal Society of Chemistry, 2023
Publish Date: 2023-05-08


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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Series: Chemical communications
ISSN: 1359-7345
ISSN-E: 1364-548X
ISSN-L: 1359-7345
Volume: 59
Issue: 13
Pages: 1837 - 1840
DOI: 10.1039/d3cc00042g
Type of Publication: A1 Journal article – refereed
Field of Science: 116 Chemical sciences
Funding: Financial support was provided by the Academy of Finland (project 332294) and the University of Oulu (Kvantum Institute).
Academy of Finland Grant Number: 332294
Detailed Information: 332294 (Academy of Finland Funding decision)
Copyright information: This journal is © The Royal Society of Chemistry 2021. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.