Calculated nuclear magnetic resonance spectra of polytwistane and related hydrocarbon nanorods

Boris Maryasin, Martin Olbrich, Dirk Trauner, Christian Ochsenfeld

Research output: Contribution to journalArticlepeer-review

Abstract

Polytwistane is an intriguing hydrocarbon nanorod that has not been experimentally realized to date. To facilitate its identification in complex reaction mixtures, the 1H and 13C nuclear magnetic resonance (NMR) spectra of idealized polytwistane were calculated using two distinct quantum chemical approaches. In addition, the NMR spectra of related hydrocarbon nanorods were determined. On the basis of these data, we speculate whether polytwistane and its congeners correspond to a crystalline one-dimensional sp3 carbon nanomaterial formed by high-pressure solid-state polymerization of benzene.

Original languageEnglish (US)
Pages (from-to)1020-1026
Number of pages7
JournalJournal of chemical theory and computation
Volume11
Issue number3
DOIs
StatePublished - Mar 10 2015

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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