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
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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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
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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