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Nanotubes are a class of host cavities increasingly used to encapsulate unstable molecules, yet none have been exploited to host reactive sulfur species, such as thiozone (S3). In this paper, density functional theory and (ONIOM) calculations were used to compute single‐walled carbon nanotube (SWNT)–thiozone combinations for the inclusion of S3 into the hollow nanotube space and to rationalize when...
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