title: A 1H, 13C and 15N NMR study in solution and in the solid state of six N-substituted pyrazoles and indazoles.
abstract: Three N-substituted pyrazoles and three N-substituted indazoles [1-(4-nitrophenyl)-3,5-dimethylpyrazole (1), 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole (2), 1-tosyl-pyrazole (3), 1-p-chlorobenzoylindazole (4), 1-tosylinda-zole (5) and 2-(2-hydroxy-2-phenylethyl)-indazole (6)] have been studied by NMR spectroscopy in solution (1H, 13C, 15N) and in the solid state (13C, 15N). The chemical shifts have been compared with GIAO/DFT calculated absolute shieldings. Some discrepancies have been analyzed.
authors.affiliation: Departamento de Química Orgánica y Bio-Orgánica, Universidad Nacional de Educación a Distancia (UNED), Facultad de Ciencias, Senda del Rey 9, E-28040 Madrid, Spain.
authors.forename: Rosa M
authors.initials: RM
authors.lastname: Claramunt
authors.forename: M Dolores
authors.initials: MD
authors.lastname: Santa María
authors.forename: Dionisia
authors.initials: D
authors.lastname: Sanz
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: José
authors.initials: J
authors.lastname: Elguero
mesh_terms: D002247:Carbon Isotopes / Q000032:analysis; D003903:Deuterium / Q000032:analysis; D007191:Indazoles / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D009587:Nitrogen Isotopes / Q000032:analysis; D011720:Pyrazoles / Q000737:chemistry*; D012996:Solutions / Q000032:analysis
chemical_list: D002247:Carbon Isotopes; D007191:Indazoles; D009587:Nitrogen Isotopes; D011720:Pyrazoles; D012996:Solutions; D003903:Deuterium