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

TEMEL E., ALAŞALVAR C., Eserci H., Ağar E.

JOURNAL OF MOLECULAR STRUCTURE, vol.1128, pp.5-12, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1128
  • Publication Date: 2017
  • Doi Number: 10.1016/j.molstruc.2016.08.038
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.5-12
  • Keywords: 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: Yes

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.