INVESTIGADORES
CUTIN Edgardo Hugo
artículos
Título:
Conformational properties and spectroscopic characterization of mchlorosulfinylaniline
Autor/es:
DOLY M. CHEMES; DIEGO ALONSO DE ARMIÑO; NORMA L.ROBLES; EDGARDO H. CUTIN
Revista:
JOURNAL OF MOLECULAR STRUCTURE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2017 vol. 1132 p. 88 - 94
ISSN:
0022-2860
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 electronicstructure 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 propertiesupon charge delocalization.
