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

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 al

SUBMITTER: Geue N 

PROVIDER: S-EPMC11229059 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature