Experimental and quantum chemical studies of the structural and spectral properties of novel diazenyl formazans

Publication date: Available online 17 April 2019Source: Journal of Molecular StructureAuthor(s): Habibe Tezcan, Hülya Şenöz, Nesrin TokayAbstractA new series of 3-(p-substitutedphenyl)-5-phenyl-1-(4-phenyldiazenyl)phenylformazans were synthesized by coupling p-substituted phenyl or pyridinylhydrazones with p-aminoazobenzene diazonium chloride. All compounds were characterized by FT-IR, UV–Vis, 1H NMR, and 13C NMR spectroscopic techniques, and HR-MS. DFT was used to calculate the molecular structures and 1H and 13C chemical shift values of the synthesized compounds with PBE1PBE functional and 6-311G (2d, 2p) basis set combination. The IR spectra of the novel formazans were calculated using DFT at PBE1PBE/6-311G (d,p) level of theory. The electronic absorption spectra of the optimized structures were evaluated by TD-DFT method at PBE1PBE/6-311G (2d, 2p) level of theory. The absorption spectra of the synthesized diazenyl formazans were investigated in three different solvents. A good correlation was established between the experimental data and calculated results.
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research