Raman optical activity of a flavone C-diglycoside: Aqueous solution conformations and absolute configuration

dc.contributorUniversidade Federal de São Carlos (UFSCar)
dc.contributorUniversidade Estadual Paulista (Unesp)
dc.contributorRMIT University
dc.date.accessioned2018-12-11T17:29:14Z
dc.date.available2018-12-11T17:29:14Z
dc.date.created2018-12-11T17:29:14Z
dc.date.issued2017-07-01
dc.identifierVibrational Spectroscopy, v. 91, p. 136-140.
dc.identifier0924-2031
dc.identifierhttp://hdl.handle.net/11449/178193
dc.identifier10.1016/j.vibspec.2016.08.002
dc.identifier2-s2.0-84981736383
dc.identifier2-s2.0-84981736383.pdf
dc.identifier1308042794786872
dc.description.abstractThe combination of experimental and theoretical Raman optical activity data for the flavone C-diglycoside isoswertisin-4′-methyl-ether-2′′α-L-rhamnoside provided detailed information about its conformational preferences in aqueous solution as well as the absolute configuration of the glycosidic linkage. This work also demonstrated the importance of explicit solvation for accurate predictions of the conformational ensemble and vibrational optical activity properties of natural products in water, as opposed to gas-phase or polarizable continuum model calculations.
dc.languageeng
dc.relationVibrational Spectroscopy
dc.relation0,453
dc.rightsAcesso aberto
dc.sourceScopus
dc.subjectDFT
dc.subjectDisaccharides
dc.subjectMolecular dynamics
dc.subjectQM/MM
dc.subjectROA
dc.titleRaman optical activity of a flavone C-diglycoside: Aqueous solution conformations and absolute configuration
dc.typeArtículos de revistas


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