Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A

dc.contributorUniversidade Estadual Paulista (UNESP)
dc.creatorde Lazaro, Sergio
dc.creatorCampos, Francinete Ramos
dc.creatorRodrigues-Fo, Edson
dc.creatorBarison, Andersson
dc.creatorDaolio, Cristina
dc.creatorFerreira, Antonio G.
dc.creatorPolo, Victor
dc.creatorLongo, Elson
dc.creatorAndres, Juan
dc.date2014-05-20T15:32:27Z
dc.date2016-10-25T18:08:41Z
dc.date2014-05-20T15:32:27Z
dc.date2016-10-25T18:08:41Z
dc.date2008-11-05
dc.date.accessioned2017-04-06T00:27:47Z
dc.date.available2017-04-06T00:27:47Z
dc.identifierInternational Journal of Quantum Chemistry. Malden: Wiley-blackwell, v. 108, n. 13, p. 2408-2416, 2008.
dc.identifier0020-7608
dc.identifierhttp://hdl.handle.net/11449/41350
dc.identifierhttp://acervodigital.unesp.br/handle/11449/41350
dc.identifier10.1002/qua.21699
dc.identifierWOS:000259708300014
dc.identifierhttp://dx.doi.org/10.1002/qua.21699
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/884059
dc.descriptionStructural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naptho-gamma-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data ((13)C NMR chemical shifts and interatomic geometries) were found to be in reasonable agreement with theoretical ones, obtained at B3LYP level for three different basis sets (6-31G/6-31G(d)/6-31G(d,p)). Additionally, the dipolar moments calculation allowed explaining the different solubility for these molecules. The (13)C NMR theoretical chemical shifts were calculated with the GIAO method and the solvent effects were taken into account by means of the PCM approximation. In this work, the DFT/GIAO methodology shows to be a reliable tool in the assignment of experimental NMR chemical shifts of similar molecules. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 108: 2408-2416, 2008.
dc.languageeng
dc.publisherWiley-Blackwell
dc.relationInternational Journal of Quantum Chemistry
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDFT/GIAO
dc.subjectNMR chemical shifts
dc.subjectpolyketides
dc.subjectAurasperone A
dc.subjectFonsecinone A
dc.titleCombined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
dc.typeOtro


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