Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline

DOLY M. CHEMES; DIEGO ALONSO DE ARMIÑO; EDGARDO H. CUTIN; HEINZ OBERHAMMER; NORMA L.ROBLES

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2017 vol. 1127 p. 191 - 198

0022-2860

p-Cholorosulfinylaniline was prepared by the reaction of p-chloroaniline and SOCl2. The structural,conformational and configurational properties of the obtained liquid compound were studied by Raman and infrared spectroscopy in the liquid state. The assignment of the vibrational spectra was carried outwith the help of data obtained by quantum chemical calculations at the harmonic oscillator approximation and using anharmonic vibrational self-consistent field (VSCF) method as well. The 1H and 13C NMR chemical shifts of the molecule were calculated by Gauge including orbital (GIAO) method (DFT/ B3LYP approximation using 6-311 þ G (df), 6-311þþG (df,pd) and cc-pVTZ basis sets) and compared tothe experimental values. Natural Bond Orbital analysis provides an explanation of the stability of the molecule and its electronic properties upon charge delocalization.