dc.date2016
dc.date2016-12-06T17:45:19Z
dc.date2016-12-06T17:45:19Z
dc.date.accessioned2018-03-29T02:01:41Z
dc.date.available2018-03-29T02:01:41Z
dc.identifier
dc.identifierRevista Virtual De Quimica. Secretaria Regional Do Rio De Janeiro Da Sociedade Brasileira De Quimica, v. 8, p. 525 - 535, 2016.
dc.identifier19846835
dc.identifier10.5935/1984-6835.20160039
dc.identifierhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84966340244&partnerID=40&md5=35b194912266e4b2a787fa7d95614fb2
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/319701
dc.identifier2-s2.0-84966340244
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1310469
dc.descriptionIn this work, a theoretical study was carried out to investigate the electronic structures of the deprotonated form of phenylbutazone. Considering a relaxed PES scan from three selected dihedral angles (δ1, δ2, and δ3) and by the conformational analysis (Boltzmann distribution), at PM3 methodology, eight most important structures were obtained. These structures were optimized and the TD-DFT/PCM (aqueous solvent) at B3LYP/6-31G(d) level and calculations of the UV-Vis and ECD spectra were obtained at CAM-B3LYP/6-311++G(d, p) methodology. Absorption maxima occur at 230 to 250 nm.
dc.description8
dc.description
dc.description525
dc.description535
dc.description
dc.description
dc.languagept
dc.publisherSecretaria Regional do Rio de Janeiro da Sociedade Brasileira de Quimica
dc.relationRevista Virtual de Quimica
dc.rightsaberto
dc.sourceScopus
dc.titleStudy Of Relative Stability Of Tautomeric Forms Of Phenylbutazone And Calculation Of Uv-vis And Ecd Spectra [estudo Da Estabilidade Relativa Dos Tautômeros Da Fenilbutazona E Cálculo Dos Espectros Uv-vis E Ecd]
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución