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Cycloparaphenylene Möbius trefoils

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DFT computations (ωB97X-D/6-31G(d)) of eight different cycloparaphenylenes that have three internal linking groups are shown to have two different conformations that express interesting Möbius topologies. The D3 conformers have linking numbers Lk of 3 (three half-twists as a trefoil), and the much more stable C2 conformers have a single half-twist, Lk = 1.

Graphical abstract: Cycloparaphenylene Möbius trefoils

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Article information

16 Jun 2020
07 Oct 2020
First published
07 Oct 2020

Chem. Commun., 2020, Advance Article
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Cycloparaphenylene Möbius trefoils

S. M. Bachrach and H. S. Rzepa, Chem. Commun., 2020, Advance Article , DOI: 10.1039/D0CC04190D

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