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

SYSNO ASEP	0474961
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations
Author(s)	Dračínský, Martin (UOCHB-X)_{RID, ORCID} Storch, Jan (UCHP-M)_{RID, ORCID, SAI} Církva, Vladimír (UCHP-M)_{RID, ORCID, SAI} Císařová, I. (CZ) Sýkora, Jan (UCHP-M)_{RID, ORCID, SAI}
Source Title	Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076 Roč. 19, č. 4 (2017), s. 2900-2907
Number of pages	8 s.
Language	eng - English
Country	GB - United Kingdom
Keywords	helicene ; NMR spectroscopy ; DFT calculations
Subject RIV	CF - Physical ; Theoretical Chemistry
OECD category	Physical chemistry
R&D Projects	GA15-11223S GA ČR - Czech Science Foundation (CSF)
	GA15-12719S GA ČR - Czech Science Foundation (CSF)
Institutional support	UOCHB-X - RVO:61388963 ; UCHP-M - RVO:67985858
UT WOS	000394940400029
EID SCOPUS	85027006914
DOI	10.1039/c6cp07552e
Annotation	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.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2018
Electronic address	http://pubs.rsc.org/en/content/articlehtml/2013/cp/c6cp07552e

Number of the records: 1