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

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00474961" target="_blank" >RIV/61388963:_____/17:00474961 - isvavai.cz</a>

  • Alternative codes found

    RIV/67985858:_____/17:00474961 RIV/00216208:11310/17:10361108

  • Result on the web

    <a href="http://pubs.rsc.org/en/content/articlehtml/2013/cp/c6cp07552e" target="_blank" >http://pubs.rsc.org/en/content/articlehtml/2013/cp/c6cp07552e</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1039/c6cp07552e" target="_blank" >10.1039/c6cp07552e</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

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

  • Original language description

    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.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2017

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Physical Chemistry Chemical Physics

  • ISSN

    1463-9076

  • e-ISSN

  • Volume of the periodical

    19

  • Issue of the periodical within the volume

    4

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    8

  • Pages from-to

    2900-2907

  • UT code for WoS article

    000394940400029

  • EID of the result in the Scopus database

    2-s2.0-85027006914