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Synthesis and theoretical study of a new family of pyrazole derivative
dc.contributor.author | Salazar-Muñoz, Javier | |
dc.contributor.author | Zarate, Ximena | |
dc.contributor.author | Sotomayor-Jaramillo, Javier | |
dc.contributor.author | Bustos, Carlos | |
dc.contributor.author | Schott, Eduardo | |
dc.date.accessioned | 2024-06-19T04:47:46Z | |
dc.date.available | 2024-06-19T04:47:46Z | |
dc.date.issued | 2024 | |
dc.identifier | 10.1016/j.molstruc.2023.137267 | |
dc.identifier.issn | 00222860 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12728/11356 | |
dc.description.abstract | Pyrazole-containing molecules are key in the development of new pharmaceuticals or pesticides. Thus, we synthesize a new series of pyrazole derivates using the cycloaddition methods. The synthesized compounds present a (E)-4-((4-iodophenyl)diazenyl)-3,5-dimethyl-1-(R-phenyl)-1H-pyrazole structure. The compounds were characterized by UV-vis, FTIR, 1H-NMR, and 13C-NMR. Also, DFT and Hammet correlation calculations were performed over the whole family of derivatives. Our results demonstrate that the synthesized compound was obtained with a overall yield of 50 %. UV/Vis spectroscopic characterization shows that all compounds present three absorption bands related to the pyrazole ring, the -N=N- bond and benzene rings. Additionally, theoretical calculation shows that the dihedral angle decreases when the electron-attractive nature of the substituent of the pyrazole ring increases. Finally, Hammett correlation studied shows a good fit in some of the measured properties. © 2023 Elsevier B.V. | es_ES |
dc.description.sponsorship | Ministry of Economy, Development and Tourism-Chile; Nuclei on Catalytic Processes towards Sustainable Chemistry; Fondo Nacional de Desarrollo Científico y Tecnológico, FONDECYT, (1201880, 1231194); China Scholarship Council, CSC, (ACT210057, ANID-NCN2021_090, ANID/FONDAP/1523A0006) | es_ES |
dc.language.iso | en | es_ES |
dc.publisher | Elsevier B.V. | es_ES |
dc.subject | DFT | es_ES |
dc.subject | Hammett correlation | es_ES |
dc.subject | Pyrazole synthesis | es_ES |
dc.title | Synthesis and theoretical study of a new family of pyrazole derivative | es_ES |
dc.type | Article | es_ES |