Study of relative stability of tautomeric forms of phenylbutazone and calculation of UV-Vis and ECD spectra

dc.contributorUniversidade Estadual Paulista (Unesp)
dc.contributorUniversidade Estadual de Campinas (UNICAMP)
dc.date.accessioned2018-11-26T17:41:06Z
dc.date.available2018-11-26T17:41:06Z
dc.date.created2018-11-26T17:41:06Z
dc.date.issued2016-01-01
dc.identifierRevista Virtual De Quimica. Niteroi: Brazilian Chemical Soc, v. 8, n. 2, p. 525-535, 2016.
dc.identifier1984-6835
dc.identifierhttp://hdl.handle.net/11449/163350
dc.identifier10.5935/1984-6835.20160039
dc.identifierWOS:000412106300018
dc.description.abstractIn 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 (delta(1), delta(2), and delta 3) 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.languagepor
dc.publisherBrazilian Chemical Soc
dc.relationRevista Virtual De Quimica
dc.rightsAcesso restrito
dc.sourceWeb of Science
dc.subjectTD-DFT
dc.subjectElectronic and Molecular Structures
dc.subjectElectronic Circular Dichroism
dc.subjectPhenylbutazone
dc.titleStudy of relative stability of tautomeric forms of phenylbutazone and calculation of UV-Vis and ECD spectra
dc.typeArtículos de revistas


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