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Synthesis, characterization and DFT study of a new family of pyrazole derivatives

dc.contributor.authorFaundez-Gutierrez R.
dc.contributor.authorMacleod-Carey D.
dc.contributor.authorZarate X.
dc.contributor.authorBustos C.
dc.contributor.authorMolins E.
dc.contributor.authorSchott E.
dc.date.accessioned2020-09-02T22:17:24Z
dc.date.available2020-09-02T22:17:24Z
dc.date.issued2014
dc.identifier10.1016/j.poly.2014.06.003
dc.identifier.citation81, , 414-420
dc.identifier.issn02775387
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4427
dc.descriptionThis work deals about the synthesis and characterization of compounds containing the pyrazole core belonging to the family of (E)-4-((3,5-dimethyl-1- (4-R-phenyl)-1H-pyrazol-4-yl)diazenyl)benzonitrile, with possible application as ligands in inorganic chemistry. These compounds were obtained by reaction of a substituted arylhydrazine, RC6H4NHNH2, R: 4-OCH3, 4-CH3, 4-F, 4-H, 4-Cl, 4-CF3, 4-CN, 3-Cl, 3-NO2, 2-Cl and perfluorophenylhydrazine, C6F 5-NH2NH; with a β-diketohydrazone precursor of formula (CH3CO)2CNNHC6H44-CN. Analytical techniques (MP and EA) and spectroscopic methods such as UV-Vis, IR, 1H NMR, 13C NMR were employed to characterize the prepared systems. One of the synthesized compounds yielded in ethanol single crystals suitable for X-ray diffraction study. In order to model all the studied compounds and the molecular orbitals involved in the transitions, DFT and TDDFT calculations were performed. The non-variability of the bond distances suggests the robustness of the conjugated structure formed by the RC6H 4pyrazoleNNbenzonitrile rings, which is poorly affected by the change of the substituents over the phenyl ring. © 2014 Elsevier Ltd. All rights reserved.
dc.language.isoen
dc.publisherElsevier Ltd
dc.subjectDFT
dc.subjectLigand
dc.subjectPyrazole
dc.subjectX-ray
dc.subjectβ-Diketohydrazone
dc.titleSynthesis, characterization and DFT study of a new family of pyrazole derivatives
dc.typeArticle


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