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.
Authors with CRIS profile
Markus Freiberger
Sonderforschungsbereich 953/3 Synthetische Kohlenstoffallotrope
Stefan Frühwald
Lehrstuhl für Theoretische Chemie
Andreas Görling
Lehrstuhl für Theoretische Chemie
Thomas Drewello
Professur für Physikalische Chemie
Additional Organisation(s)
Involved external institutions
United Kingdom (GB)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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