Özkınalı S., Gür M., Şener N., Alkın S., Çavuş M.Ozkinali, S, Gur, M, Sener, N, Alkin, S, Cavus, MS2023-05-092023-05-092018-12-152018.01.010022-2860https://hdl.handle.net/20.500.12597/12976New pyrazole Schiff bases containing azo groups, 4-((E)-phenyldiazenyl)-3-(4-nitrobenzylidene)-1-phenyl-pyrazole-5-amine and its series, were synthesized using the condensation reaction between p-nitrobenzaldehyde and (E)-1-phenyl-4-(phenyldiazenyl)-1H-pyrazole-3,5-diamine in the molar ratio of 1:1. The compounds were characterized using IR, UV–Vis, 1H-NMR and 13C-NMR spectroscopies. The UV–Vis spectral data were obtained in ethanol, chloroform, N,N-dimethylformamide (DMF), DMF (pH = 2) and DMF (pH = 12), which have different polarity and pH values. Meanwhile, the experimental spectral analyses were supported by the theoretical calculations based on the density functional theory (DFT) using the B3LYP/cc-pvtz level. Structural analyses, vibrational frequencies, UV, and NMR calculations were performed at the same level of the theory. In addition, via using HOMO-LUMO energies, the electrochemical quantities such as chemical hardness and electronegativity were calculated and analyzed.falseAzo | Azo-imine | DFT | Pyrazole | Pyrazole schiff bases | Schiff basesArticle10.1016/j.molstruc.2018.06.07010.1016/j.molstruc.2018.06.0702-s2.0-85054587027WOS:000449132500012748311741872-8014