Počet záznamů: 1
Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations
- 1.0474961 - UOCHB-X 2018 RIV GB eng J - Článek v odborném periodiku
Dračínský, Martin - Storch, Jan - Církva, Vladimír - Císařová, I. - Sýkora, Jan
Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations.
Physical Chemistry Chemical Physics. Roč. 19, č. 4 (2017), s. 2900-2907. ISSN 1463-9076
Grant CEP: GA ČR GA15-11223S; GA ČR GA15-12719S
Institucionální podpora: RVO:61388963 ; RVO:67985858
Klíčová slova: helicene * NMR spectroscopy * DFT calculations
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Obor OECD: Physical chemistry; Physical chemistry (UCHP-M)
Impakt faktor: 3.906, rok: 2017
The conformational behaviour of a prototype helical molecule,  helicene, and its derivatives was studied in solution and the solid state. Available crystal structures of  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  helicene and tetrafluoro 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.
Trvalý link: http://hdl.handle.net/11104/0271854