Conformational Landscapes and Energetics of Carbon Nanohoops and their Ring-in-Ring Complexes

Niklas Geue, Markus Freiberger, Stefan Frühwald, Andreas Görling, Thomas Drewello, Perdita Barran

Research output: Contribution to journalArticlepeer-review

Abstract

Carbon nanohoops are promising precursors for the synthesis of nanotubes, whose structural dynamics are not well understood. Here, we investigate the conformational landscape and energetics of cycloparaphenylenes (CPPs), a methylene-bridged CPP and a carbon nanobelt. These nanohoops can form host-guest complexes with other rings, and understanding their structure is crucial for predicting their properties and identifying potential applications. We used a combination of ion mobility, tandem mass spectrometry, and density functional theory to characterize the nanohoops and their ring-in-ring complexes, following the energetics and conformations of their disassembly from intact complexes to fragment ions. Our results show structural integrity of the nanohoops and host-guest complexes. They also 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. Taken together, our work illustrates how mass spectrometry data can help to unravel the rules that govern the formation of carbon nanohoop assemblies.

Original languageEnglish
Pages (from-to)6805-6811
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume15
Issue number26
Early online date24 Jun 2024
DOIs
Publication statusPublished - 4 Jul 2024

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