Please use this identifier to cite or link to this item: https://repository.usc.edu.co/handle/20.500.12421/2722
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dc.contributor.authorCuenú, Fernando-
dc.contributor.authorLondono Salazar, Jennifer-
dc.contributor.authorTorres, John Eduard-
dc.contributor.authorAbonia, Rodrigo-
dc.contributor.authorD'Vries, Richard F.-
dc.date.accessioned2020-02-10T04:59:16Z-
dc.date.available2020-02-10T04:59:16Z-
dc.date.issued2017-09-
dc.identifier.issn00222860-
dc.identifier.urihttps://repository.usc.edu.co/handle/20.500.12421/2722-
dc.description.abstract4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl)imino)methyl)phenol (4-OHFPz) was synthesized and characterized by FT-IR, MS, NMR, and single-crystal X-ray diffraction. Optimization of molecular geometry, vibrational frequencies, and chemical shifts were calculated by using the methods of density functional theory (DFT) with B3LYP and B3PW91 as functionals and Hartree-Fock with 6-311G++(d,p) as basis set using the GAUSSIAN 09 program package. With the VEDA 4 software, the vibrational frequencies were assigned in terms of the potential energy distribution (PED). The equilibrium geometries calculated by all methods were compared with X-ray diffraction results, indicating that the theoretical results matches well with the experimental ones. The data obtained from the vibrational analysis and the calculated NMR are consistent with the experimental spectra.es
dc.language.isoenes
dc.publisherElsevier B.V.es
dc.subjectSchiff baseses
dc.subjectPyrazolees
dc.subjectDFTes
dc.subjectHartree-Fockes
dc.subjectNMRes
dc.subjectFT-IRes
dc.titleSynthesis, structural characterization and theoretical studies of a new Schiff base 4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl) imino)methyl)phenoles
dc.typeArticlees
Appears in Collections:Artículos Científicos



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