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

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Theoretical study of phenylbismuth anion as a blueprint for main-group single-molecule magnets
Chemical Communications ( IF 4.3 ) Pub Date : 2023-01-20 , DOI: 10.1039/d3cc00042g
Akseli Mansikkamäki ₁

Affiliation

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.

中文翻译：

苯基铋阴离子作为主族单分子磁体蓝本的理论研究

假设的 [BiPh] ^-阴离子是通过从相应的亚铋中单电子还原获得的，被提议作为构建仅由主族元素组成的单分子磁体 (SMM) 的基础。基于高级量子化学计算，[BiPh] ^-阴离子被预测为具有 6418 cm ^-1有效势垒的 SMM ，用于磁化弛豫。该势垒远大于迄今为止在任何实验表征的 SMM 中观察到的任何有效势垒。^{[BiPh] -} /BiPh对的还原电位计算为 -1.5 V，这意味着 [BiPh] ^-部分可从含有 BiPh 部分的稳定亚铋和对反应性 Bi 原子的足够空间保护中获得。因此，[BiPh] ⁻为实现纯主族 SMM 提供了蓝图，其性能可以超越最著名的镝基 SMM。

更新日期：2023-01-20

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