A Mixed-Valence Superstructure Assembled from A Mixed-Valence Host-Guest Complex,Journal of the American Chemical Society

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A Mixed-Valence Superstructure Assembled from A Mixed-Valence Host-Guest Complex
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2018-06-27 , DOI: 10.1021/jacs.8b05322
Zhichang Liu ₁ , Marco Frasconi ₂ , Wei-Guang Liu ₃ , Yu Zhang , Scott M. Dyar , Dengke Shen , Amy A. Sarjeant , William A. Goddard ₃ , Michael R. Wasielewski , J. Fraser Stoddart

Affiliation

Herein, we report an unprecedented mixed-valence crystal superstructure that consists of a 2:1 host-guest complex [MV⊂(CBPQT)2]2/3+ [MV = methyl viologen, CBPQT = cyclobis(paraquat- p-phenylene)]. One electron is distributed statistically between three [MV⊂(CBPQT)2]•+ composed of a total of 15 viologen units. The mixed-valence state is validated by single-crystal X-ray crystallography, which supports an empirical formula of [MV⊂(CBPQT)2]3·(PF6)2 for the body-centered cubic superstructure. Electron paramagnetic resonance provides further evidence of electron delocalization. Quantum chemistry calculations confirm the mixed-valence state in the crystal superstructure. Our findings demonstrate that precise tuning of the redox states in host-guest systems can lead to a promising supramolecular strategy for achieving long-range electron delocalization in solid-state devices.

中文翻译：

由混合价主客体复合体组装而成的混合价上层结构

在此，我们报告了一种前所未有的混合价晶体超结构，它由 2:1 的主客体复合物 [MV⊂(CBPQT)2]2/3+ [MV = 甲基紫精，CBPQT = cyclobis(paraquat-p-phenylene) ]。一个电子统计分布在三个 [MV⊂(CBPQT)2]•+ 之间，共由 15 个紫罗碱单元组成。混合价态通过单晶 X 射线晶体学验证，支持体心立方超结构的经验公式 [MV⊂(CBPQT)2]3·(PF6)2。电子顺磁共振提供了电子离域的进一步证据。量子化学计算证实了晶体超结构中的混合价态。

更新日期：2018-06-27

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