Calculated Nuclear Magnetic Resonance Spectra of Polytwistane and Related Hydrocarbon Nanorods

J. Chem. Theory Comput., 2015, DOI: 10.1021/ct5011505, 11 (3), pp 1020–1026 published on 25.02.2015
J. Chem. Theory Comput, online article
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.  

TU München
Helmholtz München
MPI of Neurobiology
MPI of Biochemistry