Two-layer molecular rotors: A zinc dimer rotating over planar hypercoordinate motifs,Journal of Computational Chemistry

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Two-layer molecular rotors: A zinc dimer rotating over planar hypercoordinate motifs
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-04-26 , DOI: 10.1002/jcc.26871
Rui Yu ₁ , Gai-Ru Yan ₁ , Yu-Qian Liu ₁ , Zhong-Hua Cui _{1,

2}

Affiliation

Multi-layer molecular rotors represent a class of unique combination of topology and bonding, featuring a barrier-free rotation of one layer with respect to other layers. This emerging fluxional behavior has been found in a few doped boron clusters. Herein, we strongly enrich this intriguing family followed by an effective design strategy, summarized as essential factors: i) considerable electrostatic interactions originated from a strong charge transfer between layers; ii) the absence of strong covalent bonds between layers; and iii) fully delocalized σ/π electrons from at least one layer. We found that planar hypercoordinate motifs consisting of monocyclic boron rings and metals with σ + π dual aromaticity can be regarded as one promising layer, which can support the suspended X₂ (X = Zn, Cd, Hg) dimers. By detailed investigations of thermodynamic and kinetic stabilities of 60 species, eventually, MB₇X₂⁻ and MB₈X₂ (X = Zn, Cd; M = Be, Ru, Os; Be works only for Zn-based cases) clusters were verified to be the global-minimum two-layer molecular rotors. Especially, their electronic structure analyses vividly confirm the practicability of the electronic structure requirements mentioned above for designing multi-layer molecular rotors.

中文翻译：

双层分子转子：在平面超坐标图案上旋转的锌二聚体

多层分子转子代表了一类拓扑和键合的独特组合，具有一层相对于其他层的无障碍旋转。这种新出现的流动行为已在一些掺杂的硼簇中发现。在此，我们强烈丰富了这个有趣的系列，随后采用了有效的设计策略，总结为基本因素：i）相当大的静电相互作用源自层间的强电荷转移；ii) 层与层之间不存在强共价键；iii)从至少一层完全离域的σ / π电子。我们发现由单环硼环和具有σ + π的金属组成的平面超坐标图案双芳香性可以被视为一个有前途的层，它可以支持悬浮的 X ₂ (X = Zn, Cd, Hg) 二聚体。通过对 60 种物质的热力学和动力学稳定性的详细研究，最终，MB ₇ X ₂⁻和 MB ₈ X ₂（X = Zn、Cd；M = Be、Ru、Os；Be 仅适用于基于 Zn 的情况）簇是验证为全局最小两层分子转子。特别是，他们的电子结构分析生动地证实了上述设计多层分子转子的电子结构要求的实用性。

更新日期：2022-04-26

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