JOURNAL OF MOLECULAR STRUCTURE, vol.1128, pp.5-12, 2017 (SCI-Expanded)
Article / Article
JOURNAL OF MOLECULAR STRUCTURE
Science Citation Index Expanded (SCI-EXPANDED), Scopus
Schiff bases, Tautomerism, Hirshfeld surface analysis, Density functional theory, Enol-imine, Keto-amine, DENSITY-FUNCTIONAL THEORY, MOLECULAR-STRUCTURE, HOMA INDEX, FT-IR, NMR, NBO
Ondokuz Mayıs University Affiliated:
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.