title: Synthesis, characterization and vibrational properties of p-fluorosulfinylaniline.
abstract: The reaction of p-fluoroaniline and SOCl2 rendered p-fluorosulfinylaniline in good yield. The obtained dark yellowish liquid compound was characterized by NMR, UV-visible, FT-IR and Raman spectroscopies. The observed features were consistent with the existence of only one conformer, belonging to the CS symmetry group. A tentative assignment of the vibrational modes was performed on the basis of experimental spectra and quantum chemical calculations at different levels of theory (B3LYP and MP2 with 6-31+G(d), 6-311+G(d) and 6-311+G(df) basis sets). The conformational and vibrational properties of p-fluorosulfinylaniline were in good agreement with experimental data reported for other substituted sulfinylanilines and p-halogenanilines.
authors.affiliation: INQUINOA (CONICET - UNT) Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, 4000 Tucumán, Argentina.
authors.forename: Ana L
authors.initials: AL
authors.lastname: Páez Jerez
authors.affiliation: INQUINOA (CONICET - UNT) Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, 4000 Tucumán, Argentina.
authors.forename: Andrea
authors.initials: A
authors.lastname: Flores Antognini
authors.affiliation: INQUINOA (CONICET - UNT) Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, 4000 Tucumán, Argentina.
authors.forename: Edgardo H
authors.initials: EH
authors.lastname: Cutin
authors.affiliation: INQUINOA (CONICET - UNT) Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, 4000 Tucumán, Argentina. Electronic address: lisrobles@fbqf.unt.edu.ar.
authors.forename: Norma L
authors.initials: NL
authors.lastname: Robles
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry*; D060326:Chemistry Techniques, Synthetic; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D000814:Aniline Compounds; C043455:4-fluoroaniline
keywords: Characterization; Halogen substituted sulfinylaniline; Quantum chemical calculations; Synthesis; Vibrational spectroscopy