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In this work, a theoretical study was carried out to investigate the electronic structures of the deprotonated form of phenylbutazone. Considering a relaxed PES s a f o th ee sele ted dihed al a gles δ1, δ2, a d 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.

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