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

Geue N, Freiberger M, Frühwald S, Görling A, Drewello T, Barran PE (2024)


Publication Type: Journal article

Publication year: 2024

Journal

Pages Range: 6805-6811

DOI: 10.1021/acs.jpclett.4c01270

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.

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How to cite

APA:

Geue, N., Freiberger, M., Frühwald, S., Görling, A., Drewello, T., & Barran, P.E. (2024). Conformational Landscapes and Energetics of Carbon Nanohoops and their Ring-in-Ring Complexes. Journal of Physical Chemistry Letters, 6805-6811. https://doi.org/10.1021/acs.jpclett.4c01270

MLA:

Geue, Niklas, et al. "Conformational Landscapes and Energetics of Carbon Nanohoops and their Ring-in-Ring Complexes." Journal of Physical Chemistry Letters (2024): 6805-6811.

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