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Overcrowded Ethylene-Bridged Nanohoop Dimers: Regioselective Synthesis, Multiconfigurational Electronic States, and Global Hückel/Möbius Aromaticity
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2021-11-24 , DOI: 10.1021/jacs.1c10170 Ke Li 1 , Zhuofan Xu 1 , Jun Xu 2 , Taoyu Weng 1 , Xing Chen 1 , Sota Sato 3 , Jishan Wu 4 , Zhe Sun 1
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2021-11-24 , DOI: 10.1021/jacs.1c10170 Ke Li 1 , Zhuofan Xu 1 , Jun Xu 2 , Taoyu Weng 1 , Xing Chen 1 , Sota Sato 3 , Jishan Wu 4 , Zhe Sun 1
Affiliation
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The design and preparation of molecular systems with multiple geometric and electronic configurations are the cornerstones for multifunctional materials with stimuli-responsive behaviors. We describe here the regioselective and facile synthesis of two types of overcrowded ethylene-bridged nanohoop dimers, with folded and twisted geometric structures as well as closed-shell, diradical and dication electronic structures. The strained nanohoop structures have a profound effect on the overall molecular and electronic configurations, which resulted in the destabilized diradical state. X-ray crystallographic analysis revealed the folded molecular geometry for the neutral species and twisted geometry for the dication species. The unique molecular dynamics, optical properties, and dynamic redox properties were disclosed in the solution phase by spectroscopic and electrochemical methods. Furthermore, the global Hückel and Möbius aromaticity were revealed by a combination of experimental and theoretical approaches. Our studies shed light on the design of nanohoop-incorporated multiconfigurational materials with unique topologies and functions.
中文翻译：
过度拥挤的乙烯桥接纳米环二聚体：区域选择性合成、多构型电子状态和全局 Hückel/Möbius 芳香性
具有多种几何和电子构型的分子系统的设计和制备是具有刺激响应行为的多功能材料的基石。我们在这里描述了两种类型过度拥挤的乙烯桥接纳米环二聚体的区域选择性和简便合成，具有折叠和扭曲的几何结构以及闭壳、双自由基和双自由基电子结构。应变的纳米环结构对整体分子和电子构型具有深远的影响，从而导致不稳定的双自由基状态。X 射线晶体学分析揭示了中性物质的折叠分子几何形状和双阳离子物质的扭曲几何形状。独特的分子动力学、光学性质、通过光谱和电化学方法在溶液相中公开了动态氧化还原特性。此外，通过实验和理论方法的结合，揭示了全球 Hückel 和 Möbius 芳香性。我们的研究阐明了具有独特拓扑结构和功能的纳米箍结合多构型材料的设计。
更新日期：2021-12-08
中文翻译：
过度拥挤的乙烯桥接纳米环二聚体：区域选择性合成、多构型电子状态和全局 Hückel/Möbius 芳香性
具有多种几何和电子构型的分子系统的设计和制备是具有刺激响应行为的多功能材料的基石。我们在这里描述了两种类型过度拥挤的乙烯桥接纳米环二聚体的区域选择性和简便合成，具有折叠和扭曲的几何结构以及闭壳、双自由基和双自由基电子结构。应变的纳米环结构对整体分子和电子构型具有深远的影响，从而导致不稳定的双自由基状态。X 射线晶体学分析揭示了中性物质的折叠分子几何形状和双阳离子物质的扭曲几何形状。独特的分子动力学、光学性质、通过光谱和电化学方法在溶液相中公开了动态氧化还原特性。此外，通过实验和理论方法的结合，揭示了全球 Hückel 和 Möbius 芳香性。我们的研究阐明了具有独特拓扑结构和功能的纳米箍结合多构型材料的设计。
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