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.
ASJC Scopus subject areas
- Colloid and Surface Chemistry
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Liu, Z. (Contributor), Frasconi, M. (Contributor), Liu, W. (Contributor), Zhang, Y. (Contributor), Dyar, S. M. (Contributor), Shen, D. (Contributor), Sarjeant, A. A. (Contributor), Goddard, W. A. (Contributor), Wasielewski, M. R. (Contributor), Stoddart, J. F. (Contributor) & Wasielewski, M. R. (Contributor), Cambridge Crystallographic Data Centre, 2018