Experimental (X-ray, IR and UV–vis.) and DFT studies on cocrystallization of two tautomers of a novel Schiff base compound

• The molecule is investigated by using experimental and quantum mechanical methods.
• Coexistence of two tautomeric forms in the asymmetric unit, synchronously.
• Observed and calculated values are compared.
• Inter-molecular interactions are analyzed by using Hirshfeld surface.

In this study, the structure of 4-(((2-methyl-3-nitrophenyl)imino)methyl)benzene-1,2,3-triol was investigated with experimental (X-ray single crystal technique, UV–vis. and FT-IR spectroscopic techniques) and theoretical (DFT) methods. X-ray studies show that there are two independent molecules in asymmetric unit and coexist both keto-amin and enol-imine tautomeric forms. Theoretical studies were carried out in B3LYP with CAM-631G(d,p). The data obtained from calculation were compared with experimental data.

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