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dc.contributor.authorBrasil, Davi S.B.
dc.contributor.authorAlves, Claudio Nahum
dc.contributor.authorGuilhon, Gisele M.S.P.
dc.contributor.authorMüller, Adolfo H.
dc.contributor.authorSecco, Ricardo de S.
dc.contributor.authorPeris, Gabriel
dc.contributor.authorLlusar, Rosa
dc.date.accessioned2013-09-26T07:05:30Z
dc.date.available2013-09-26T07:05:30Z
dc.date.issued2008
dc.identifier.citationInternational Journal of Quantum Chemistry, 108, 13, p. 2564–2575ca_CA
dc.identifier.issn0020-7608
dc.identifier.urihttp://hdl.handle.net/10234/73266
dc.description.abstractCordatin is a furan diterpenoid with a clerodane skeleton isolated from Croton palanostigma Klotzsch (Euphorbiaceae). This natural product shows significant antiulcerogenic activity, similar to cimetidine (Tagamet®), a compound used for the treatment of peptic ulcers. The crystal structure of cordatin was obtained by X-ray diffraction and its geometrical parameters were compared with theoretical calculations at the B3LYP theory level. The IR and NMR (1H and 13C chemical shifts and coupling constants) spectra were obtained and compared with the theoretical calculations. The B3LYP theory level, with the 6-31G(d,p) and 6-311G(d,p) basis set, provided IR absorption values close to the experimental data. Moreover, theoretical NMR parameters obtained in both gas phase and chloroform solvent at the B3PW91/DGDZVP, B3LYP/6-311+G(2d,p), and B3PW91/6-311+G(2d,p) levels showed good correlations with the experimental resultsca_CA
dc.format.extent11 p.ca_CA
dc.language.isoengca_CA
dc.publisherWileyca_CA
dc.rightsCopyright 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008ca_CA
dc.subjectcordatinca_CA
dc.subjectDFTca_CA
dc.subjectB3LYPca_CA
dc.subjectB3PW91ca_CA
dc.subjectNMRca_CA
dc.subjectIRca_CA
dc.subjectcrystal structureca_CA
dc.titleCrystal structure and theoretical study of IR and 1H and 13C NMR spectra of cordatin, a natural product with antiulcerogenic activityca_CA
dc.typeinfo:eu-repo/semantics/articleca_CA
dc.identifier.doihttp://dx.doi.org/10.1002/qua.21673
dc.rights.accessRightsinfo:eu-repo/semantics/restrictedAccessca_CA
dc.relation.publisherVersionhttp://onlinelibrary.wiley.com/doi/10.1002/qua.21673/abstractca_CA


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