Conformational Dynamics and Energetics of Carbon Nanohoops and their Ring-In-Ring Complexes

30 April 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Carbon nanohoops are promising precursors for the bottom-up synthesis of carbon nanotubes, whose structural dynamics are not well understood despite their desirable materials properties. Here, we investigate the conformational landscape and energetics of cycloparaphenylenes (CPPs) and similar derivatives, including a methylene-bridged CPP and a carbon nanobelt. These nanohoops can form host-guest complexes with other rings, and understanding the dynamics of such assemblies is crucial for predicting their properties and identifying their potential applications. We used a combination of ion mobility mass spectrometry, tandem mass spectrometry, density-functional theory calculations and collision cross section simulations to characterise the single nanohoops and their ring-in-ring complexes, following their energetics and the conformational landscape of their disassembly from intact complexes to fragment ions. Our results show both rings and ring-in-ring complexes possess structural rigidity and reveal interesting trends in size, packing density, stability, and structure between [6]CPP, the methylene-bridged CPP and the carbon nanobelt as guests in ring-in-ring complexes, showing how mass spectrometry data can help to unravel the rules that govern the formation of such assemblies.


ion mobility mass spectrometry
carbon nanohoops
tandem mass spectrometry

Supplementary materials

Supporting Information
Supporting data referred to in this manuscript is contained within a supplementary information document

Supplementary weblinks


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.