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Title: Synthesis, structural characterization and theoretical studies of a new Schiff base 4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl) imino)methyl)phenol
Authors: Cuenú, Fernando
Londono Salazar, Jennifer
Torres, John Eduard
Abonia, Rodrigo
D'Vries, Richard F.
Keywords: Schiff bases;Pyrazole;DFT;Hartree-Fock;NMR;FT-IR
Issue Date: Sep-2017
Publisher: Elsevier B.V.
Abstract: 4-(((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.
ISSN: 00222860
Appears in Collections:Artículos Científicos

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