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NMR measurements and DFT studies of nuclear magnetic shielding in emodin and chuanxiongzine molecules

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cris.lastimport.scopus2024-02-12T20:04:35Z
dc.abstract.enEmodin and chuanxiongzine are important active compounds of plants widely used in traditional Chinese medicine because of its well-known pharmacological and biological activity. In the present work the two compounds are studied using 1H, 13C and 14N NMR experiments and DFT calculations of nuclear magnetic shielding in the gaseous phase and in solution. The 1H and 13C experimental shielding values of emodin are directly compared with the appropriate results of calculations performed for an isolated molecule. It is shown that unknown inter- and intramolecular effects in shielding are significant and can be estimated within the range of ±6 ppm for carbons and ±3 ppm for hydrogen atoms. The similar comparison is also presented for the theoretical and experimental 1H and 13C chemical shifts of emodin. The 1H, 13C and 14N shieldings in chuanxiongzine molecule are analyzed by the same DFT calculations and NMR measurements as well. As shown the correlation between calculated and experimental shielding parameters is satisfactory especially when the PBE0/aug-cc-pVTZ approach is applied.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorLi, Jun
dc.contributor.authorYi, Yang
dc.contributor.authorJackowski, Karol
dc.contributor.authorROSZAK, SZCZEPAN
dc.contributor.authorWłodarz, Joachim
dc.contributor.authorAdrjan, Bożena
dc.date.accessioned2024-01-25T13:50:23Z
dc.date.available2024-01-25T13:50:23Z
dc.date.issued2018
dc.description.financeNie dotyczy
dc.description.volume1166
dc.identifier.doi10.1016/J.MOLSTRUC.2018.04.053
dc.identifier.issn0022-2860
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/113801
dc.identifier.weblinkhttps://www.sciencedirect.com/science/article/abs/pii/S0022286018304952
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Molecular Structure
dc.relation.pages304-310
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enNMR measurements
dc.subject.enDFT calculations
dc.subject.enChemical shifts
dc.subject.enMagnetic shielding
dc.subject.enEmodin
dc.subject.enChuanxiongzine
dc.titleNMR measurements and DFT studies of nuclear magnetic shielding in emodin and chuanxiongzine molecules
dc.typeJournalArticle
dspace.entity.typePublication