info:eu-repo/semantics/article
Conformational properties and spectroscopic characterization of m-chlorosulfinylaniline
Fecha
2017-03-15Registro en:
Chemes, Doly María; Alonso de Armiño, Diego Javier; Robles, Norma Lis; Cutin, Edgardo Hugo; Conformational properties and spectroscopic characterization of m-chlorosulfinylaniline; Elsevier Science; Journal of Molecular Structure; 1132; 15-3-2017; 88-94
0022-2860
CONICET Digital
CONICET
Autor
Chemes, Doly María
Alonso de Armiño, Diego Javier
Robles, Norma Lis
Cutin, Edgardo Hugo
Resumen
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.