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Cycloparaphenylene Möbius trefoils

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Abstract

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


Submitted
16 Jun 2020
Accepted
07 Oct 2020
First published
07 Oct 2020

Chem. Commun., 2020, Advance Article
Article type
Communication

Cycloparaphenylene Möbius trefoils

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

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