Publication: Synthesis of new azo schiff bases of pyrazole derivatives and their spectroscopic and theoretical investigations
dc.contributor.author | Özkınalı S., Gür M., Şener N., Alkın S., Çavuş M. | |
dc.contributor.author | Ozkinali, S, Gur, M, Sener, N, Alkin, S, Cavus, MS | |
dc.date.accessioned | 2023-05-09T16:09:02Z | |
dc.date.available | 2023-05-09T16:09:02Z | |
dc.date.issued | 2018-12-15 | |
dc.date.issued | 2018.01.01 | |
dc.description.abstract | New 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. | |
dc.identifier.doi | 10.1016/j.molstruc.2018.06.070 | |
dc.identifier.eissn | 1872-8014 | |
dc.identifier.endpage | 83 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.scopus | 2-s2.0-85054587027 | |
dc.identifier.startpage | 74 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12597/12976 | |
dc.identifier.volume | 1174 | |
dc.identifier.wos | WOS:000449132500012 | |
dc.relation.ispartof | Journal of Molecular Structure | |
dc.relation.ispartof | JOURNAL OF MOLECULAR STRUCTURE | |
dc.rights | false | |
dc.subject | Azo | Azo-imine | DFT | Pyrazole | Pyrazole schiff bases | Schiff bases | |
dc.title | Synthesis of new azo schiff bases of pyrazole derivatives and their spectroscopic and theoretical investigations | |
dc.title | Synthesis of new azo schiff bases of pyrazole derivatives and their spectroscopic and theoretical investigations | |
dc.type | Article | |
dspace.entity.type | Publication | |
oaire.citation.volume | 1174 | |
relation.isScopusOfPublication | 04ff1acc-62a1-4c3d-9b12-ed68c6455f0b | |
relation.isScopusOfPublication.latestForDiscovery | 04ff1acc-62a1-4c3d-9b12-ed68c6455f0b | |
relation.isWosOfPublication | 92719e61-7107-445d-a10a-41f7116724e1 | |
relation.isWosOfPublication.latestForDiscovery | 92719e61-7107-445d-a10a-41f7116724e1 |