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Type: Artigo de periódico
Title: Study 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]
Abstract: In 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.
Editor: Secretaria Regional do Rio de Janeiro da Sociedade Brasileira de Quimica
Citation: Revista Virtual De Quimica. Secretaria Regional Do Rio De Janeiro Da Sociedade Brasileira De Quimica, v. 8, p. 525 - 535, 2016.
Rights: aberto
Identifier DOI: 10.5935/1984-6835.20160039
Date Issue: 2016
Appears in Collections:Unicamp - Artigos e Outros Documentos

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