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Issue 4, 2017
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Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations

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Abstract

The conformational behaviour of a prototype helical molecule, [6]helicene, and its derivatives was studied in solution and the solid state. Available crystal structures of [6]helicene revealed surprisingly large flexibility of this molecule and variable-temperature NMR experiments provided unusual temperature dependence of chemical shifts of hydrogen, carbon and fluorine atoms in the peripheral aromatic rings of [6]helicene and tetrafluoro[6]helicene. These chemical shift changes were interpreted as a consequence of the helicene ‘pitch’ opening with elevated temperature, and the experimental data were corroborated by DFT calculations of the chemical shift dependence on the helicene conformation and by variable-temperature DFT molecular dynamics simulations.

Graphical abstract: Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations

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The article was received on 04 Nov 2016, accepted on 25 Dec 2016 and first published on 03 Jan 2017


Article type: Paper
DOI: 10.1039/C6CP07552E
Phys. Chem. Chem. Phys., 2017,19, 2900-2907
  • Open access: Creative Commons BY license
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    Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations

    M. Dračínský, J. Storch, V. Církva, I. Císařová and J. Sýkora, Phys. Chem. Chem. Phys., 2017, 19, 2900
    DOI: 10.1039/C6CP07552E

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