title: Calculated Nuclear Magnetic Resonance Spectra of Polytwistane and Related Hydrocarbon Nanorods.
abstract: Polytwistane is an intriguing hydrocarbon nanorod that has not been experimentally realized to date. To facilitate its identification in complex reaction mixtures, the (1)H and (13)C 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 sp(3) carbon nanomaterial formed by high-pressure solid-state polymerization of benzene.
authors.affiliation: Department of Chemistry, University of Munich (LMU), and Munich Center for Integrated Protein Science (CIPSM) , Butenandtstrasse 5-13, D-81377 Munich, Germany.
authors.forename: Boris
authors.initials: B
authors.lastname: Maryasin
authors.affiliation: Department of Chemistry, University of Munich (LMU), and Munich Center for Integrated Protein Science (CIPSM) , Butenandtstrasse 5-13, D-81377 Munich, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Olbrich
authors.affiliation: Department of Chemistry, University of Munich (LMU), and Munich Center for Integrated Protein Science (CIPSM) , Butenandtstrasse 5-13, D-81377 Munich, Germany.
authors.forename: Dirk
authors.initials: D
authors.lastname: Trauner
authors.affiliation: Department of Chemistry, University of Munich (LMU), and Munich Center for Integrated Protein Science (CIPSM) , Butenandtstrasse 5-13, D-81377 Munich, Germany.
authors.forename: Christian
authors.initials: C
authors.lastname: Ochsenfeld
mesh_terms: D001952:Bridged-Ring Compounds / Q000737:chemistry*; D006838:Hydrocarbons / Q000737:chemistry*; D016014:Linear Models; D009682:Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D043942:Nanotubes / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D001952:Bridged-Ring Compounds; D006838:Hydrocarbons; D011108:Polymers