Počet záznamů: 1
Cocaine Hydrochloride Structure in Solution Revealed by Three Chiroptical Methods
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SYSNO ASEP 0478538 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Cocaine Hydrochloride Structure in Solution Revealed by Three Chiroptical Methods Tvůrce(i) Fagan, P. (CZ)
Kocourková, L. (CZ)
Tatarkovič, M. (CZ)
Králík, F. (CZ)
Kuchař, M. (CZ)
Setnička, V. (CZ)
Bouř, Petr (UOCHB-X) RID, ORCIDZdroj.dok. ChemPhysChem. - : Wiley - ISSN 1439-4235
Roč. 18, č. 16 (2017), s. 2258-2265Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. DE - Německo Klíč. slova analytical methods ; circular dichroism ; density functional calculations ; Raman spectroscopy ; structure elucidation Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GA16-05935S GA ČR - Grantová agentura ČR LTC17012 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000407952400017 EID SCOPUS 85021912357 DOI 10.1002/cphc.201700452 Anotace Structure and flexibility of natural compounds determine their biological activity. In the present study, electronic circular dichroism (ECD), vibrational circular dichroism (VCD), and Raman optical activity (ROA) spectra of cocaine hydrochloride in aqueous solutions were measured and related to the structure with the aid of density functional theory (DFT) computations. Additional measurements in deuterated environment made assignment of vibrational bands easier. The results suggest that the prevalent cocaine conformation in solution differs from that adopted in hydrochloride crystal. The spectroscopic results and computational analysis are consistent with X-ray structures of known cocaine-receptor complexes, in which the compound adopts a variety of conformations. All three kinds of chiroptical spectra exhibited significantly greater conformational sensitivity than unpolarized absorption or Raman scattering. The ROA technique provided the largest number of well-resolved bands, bearing rich structural information. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2018
Počet záznamů: 1