Long-range magnetic response of toroidal boron structures: B16 and [Co@B16]−/3− species,Physical Chemistry Chemical Physics

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Long-range magnetic response of toroidal boron structures: B16 and [Co@B16]−/3− species
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-09-06 00:00:00 , DOI: 10.1039/c7cp04158f
Alvaro Muñoz-Castro _{1,

2,

3,

4,

5} , Ivan A. Popov _{6,

7,

8,

9} , Alexander I. Boldyrev _{6,

7,

8,

9}

Affiliation

A correlation between the long-range characteristics of the magnetic response of toroidal boron-based structures is given, involving the uncoordinated B₁₆ cluster and the hypercoordinated [Co@B₁₆]^−/3− counterparts. It is found that the perfectly symmetrical doubly aromatic systems share common features, involving a continuous shielding region for the orientation-averaged response (isotropic), and a long-ranged shielding cone under a perpendicularly oriented applied field (B^ext_z). In contrast, the conflicting aromatic structure given by the slightly distorted species, exhibits an enhanced deshielding cone under B^ext_z, which dominates the isotropic character of the response. In addition, [Mn@B₁₆]⁻ and [Cu@B₁₆]⁻ clusters were evaluated, denoting the role of the coordinated metal atom in such property. This information is valuable to account for a global magnetic response driven by the bonding pattern acting in each respective compound, and for the possible characterization of intermolecular aggregates or extended structures via NMR experiments.

中文翻译：

环形硼结构的长距离磁响应：B ₁₆和[Co @ B ₁₆ ] ^{-/ 3-−}物种

给出了基于环形硼的结构的磁响应的远距离特性之间的相关性，其中包括未配位的B ₁₆团簇和超配位的[Co @ B ₁₆ ] ^-/ 3--对应物。发现完全对称的双芳族体系具有共同的特征，包括用于定向平均响应（各向同性）的连续屏蔽区域，以及在垂直定向的施加场（B ^ext_z）下的长距离屏蔽锥。相反，在B ^ext_z下，由略微扭曲的物种给出的相互冲突的芳香结构显示出增强的去屏蔽锥，它主导了响应的各向同性特征。另外，评价了[Mn @ B ₁₆ ] ^-和[Cu @ B ₁₆ ] ^-团簇，表明了配位金属原子在这种性质中的作用。该信息对于解释由作用在各个化合物中的键合模式驱动的整体磁响应，以及通过NMR实验对分子间聚集体或扩展结构的可能表征具有重要意义。

更新日期：2017-09-20

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