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

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dc.contributor.authorCalisto, Ítalo H.
dc.contributor.authorFurlan, Maysa [UNESP]
dc.contributor.authorBlanch, Ewan W.
dc.contributor.authorBatista, João M.
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionRMIT University
dc.date.accessioned2018-12-11T17:29:14Z
dc.date.available2018-12-11T17:29:14Z
dc.date.issued2017-07-01
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.en
dc.description.affiliationDepartment of Chemistry Federal University of São Carlos—UFSCar, Rod. Washington Luís km 235
dc.description.affiliationInstitute of Chemistry São Paulo State University—UNESP, Rua Prof. Francisco Degni, 55
dc.description.affiliationSchool of Applied Sciences RMIT University, GPO Box 2476
dc.description.affiliationUnespInstitute of Chemistry São Paulo State University—UNESP, Rua Prof. Francisco Degni, 55
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipIdFAPESP: 2014/25222-9
dc.description.sponsorshipIdFAPESP: 2015/07089-2
dc.format.extent136-140
dc.identifierhttp://dx.doi.org/10.1016/j.vibspec.2016.08.002
dc.identifier.citationVibrational Spectroscopy, v. 91, p. 136-140.
dc.identifier.doi10.1016/j.vibspec.2016.08.002
dc.identifier.file2-s2.0-84981736383.pdf
dc.identifier.issn0924-2031
dc.identifier.lattes1308042794786872
dc.identifier.scopus2-s2.0-84981736383
dc.identifier.urihttp://hdl.handle.net/11449/178193
dc.language.isoeng
dc.relation.ispartofVibrational Spectroscopy
dc.relation.ispartofsjr0,453
dc.rights.accessRightsAcesso abertopt
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 configurationen
dc.typeArtigopt
dspace.entity.typePublication
relation.isOrgUnitOfPublicationbc74a1ce-4c4c-4dad-8378-83962d76c4fd
relation.isOrgUnitOfPublication.latestForDiscoverybc74a1ce-4c4c-4dad-8378-83962d76c4fd
unesp.author.lattes1308042794786872
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
unesp.departmentQuímica Orgânica - IQARpt

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