Chem. Commun., 2023,59, 1837-1840, https://doi.org/10.1039/d3cc00042g
Theoretical study of phenylbismuth anion as a blueprint for main-group single-molecule magnets
1NMR Research Unit, University of Oulu, Oulu, FI-90014, Finland
|Online Access:||PDF Full Text (PDF, 1 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe2023050841867
Royal Society of Chemistry,
|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.
|Pages:||1837 - 1840|
|Type of Publication:||
A1 Journal article – refereed
|Field of Science:||
116 Chemical sciences
Financial support was provided by the Academy of Finland (project 332294) and the University of Oulu (Kvantum Institute).
|Academy of Finland Grant Number:||
332294 (Academy of Finland Funding decision)
This journal is © The Royal Society of Chemistry 2021. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.