Calculated nuclear magnetic resonance spectra of polytwistane and related hydrocarbon nanorods

Boris Maryasin; Martin Olbrich; Dirk Trauner; Christian Ochsenfeld

doi:10.1021/ct5011505

Calculated nuclear magnetic resonance spectra of polytwistane and related hydrocarbon nanorods

Boris Maryasin, Martin Olbrich, Dirk Trauner, Christian Ochsenfeld

Chemistry

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	1020-1026
Number of pages	7
Journal	Journal of chemical theory and computation
Volume	11
Issue number	3
DOIs	https://doi.org/10.1021/ct5011505
State	Published - Mar 10 2015

ASJC Scopus subject areas

Computer Science Applications
Physical and Theoretical Chemistry

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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.",

author = "Boris Maryasin and Martin Olbrich and Dirk Trauner and Christian Ochsenfeld",

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AB - 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.

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Calculated nuclear magnetic resonance spectra of polytwistane and related hydrocarbon nanorods

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