Experimental (X-Ray, IR and UV-Vis.) and DFT Studies on Cocrystallization of Two Tautomers of a Novel Schiff Base Compound

Abstract

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. (C) 2016 Elsevier B.V. All rights reserved.