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

Guzel, EnisDemircioglu, ZeynepCicek, CerenAgar, ErbilYavuz, Metin2025-03-232025-03-2320211542-14061563-5287https://doi.org/10.1080/15421406.2021.1905143https://hdl.handle.net/11486/5726The 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.eninfo:eu-repo/semantics/closedAccessChemical activityHirshfeld surfacesspectroscopic methodsX-ray analysisExperimental (XRD, FTIR, UV-Vis, NMR) and theoretical investigations (chemical activity descriptors, NBO, DNA/ECT) of (E)-2-((2-hydroxy-5-methoxybenzylidene)amino)-4-nitrophenolArticle7241587610.1080/15421406.2021.19051432-s2.0-85110920999Q4WOS:000668024500001Q3