Makale detayı · 2021
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
- Yıl
- 2021
- ISSN
1542-1406- Tür
- article
Veri kaynağı ayrımı
- YÖKSİS YÖKSİS makale kaydı
- OpenAlex OpenAlex zenginleştirmesi (özet, atıf, konular)
Özet
İngilizce (OpenAlex)
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…N and N–H…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.
Konular
- Metal complexes synthesis and properties
- Nonlinear Optical Materials Research
- Synthesis and Characterization of Heterocyclic Compounds
Birincil konu Metal complexes synthesis and properties