biostudies-literatureGeue NEuropean Research CouncilDeutsche ForschungsgemeinschaftHorizon 2020 Framework ProgrammeUniversity of ManchesterHanns-Seidel-StiftungBiotechnology and Biological Sciences Research Council6805-6811https://www.ebi.ac.uk/biostudies/studies/S-EPMC11229059biostudies-literatureUnknown15(26)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 alThe journal of physical chemistry lettersConformational Landscapes and Energetics of Carbon Nanohoops and their Ring-in-Ring Complexes.PMC11229059ERC-2017-ADG-786734H2020-FETOPEN-1-2016-2017-801406786734801406BB/X002403/1182849149Freiberger MGeue NBarran PEGorling ADrewello TFruhwald SfalseConformational Landscapes and Energetics of Carbon Nanohoops and their Ring-in-Ring Complexes.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 al2024-01-01T00:00:00Z2024 Jul2025-04-04T11:24:43.689Z2025-04-04T11:24:43.689ZS-EPMC112290593891354810.1021/acs.jpclett.4c01270