Conformational Properties and Spectroscopic Characterization of m-chlorosulfinylaniline

DOLY M. CHEMES; DIEGO JAVIER ALONSO DE ARMIÑO; EDGARDO H. CUTIN; NORMA LIS ROBLES

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2017 vol. 1132 p. 88 - 94

0022-2860

In the present work, we report a combined experimental and theoretical study on the molecular structure and vibrational spectra of m-chlorosulfinylaniline. The substance was characterized by 1H and 13C NMR and GC-mass spectrometry as well as by FT-IR and Raman spectroscopy. Experimental results were complemented with theoretical calculations at the B3LYP and MP2 levels of theory for electronic structure and harmonic oscillator and Vibrational Self-consistent Field levels of theory for vibrational structure.The observed and calculated frequencies were found to be in good agreement. Natural Bond Orbital analysis provides an explanation of the stability of the molecule and its electronic properties upon charge delocalization.