Experimental (XRD, FTIR, UV-Vis, NMR) and theoretical investigations (chemical activity descriptors, NBO, DNA/ECT) of (E)-2-((2-hydroxy-5-methoxybenzylidene)amino)-4-nitrophenol
MOLECULAR CRYSTALS AND LIQUID CRYSTALS, vol.724, no.1, pp.58-76, 2021 (SCI-Expanded)
Article / Article
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
Chemical activity, Hirshfeld surfaces, spectroscopic methods, X-ray analysis, INTRAMOLECULAR PROTON-TRANSFER, NONLINEAR-OPTICAL PROPERTIES, KETO-ENOL-TAUTOMERISM, SCHIFF-BASES, MOLECULAR-STRUCTURE, HIRSHFELD SURFACE, FUKUI FUNCTION, SOLID-STATE, HARDNESS, DFT
Ondokuz Mayıs University Affiliated:
The new Schiff base of compound was synthesized and characterized by XRD, FTIR, UV-Vis and NMR techniques. The structure with two molecules in its asymmetric unit showed the enol-imine form in one and the keto-amine form in the other. Both tautomeric forms are stabilized by strong O-H horizontal ellipsis N and N-H horizontal ellipsis O intramolecular hydrogen bonds. Optimized geometrical parameters and calculated spectroscopic features obtained by DFT/B3LYP/6-31G(d,p) calculations show a good agreement with the experimental data. Accordingly local and global chemical activity descriptors were investigated.