TY - JOUR
T1 - Conformational Landscapes and Energetics of Carbon Nanohoops and their Ring-in-Ring Complexes
AU - Geue, Niklas
AU - Freiberger, Markus
AU - Frühwald, Stefan
AU - Görling, Andreas
AU - Drewello, Thomas
AU - Barran, Perdita
PY - 2024/7/4
Y1 - 2024/7/4
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85196902548&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.4c01270
DO - 10.1021/acs.jpclett.4c01270
M3 - Article
C2 - 38913548
SN - 1948-7185
VL - 15
SP - 6805
EP - 6811
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 26
ER -