Conformational properties and spectroscopic characterization of m-chlorosulfinylaniline

dc.creatorChemes, Doly María
dc.creatorAlonso de Armiño, Diego Javier
dc.creatorRobles, Norma Lis
dc.creatorCutin, Edgardo Hugo
dc.date.accessioned2020-01-15T21:19:58Z
dc.date.accessioned2022-10-15T10:57:07Z
dc.date.available2020-01-15T21:19:58Z
dc.date.available2022-10-15T10:57:07Z
dc.date.created2020-01-15T21:19:58Z
dc.date.issued2017-03-15
dc.identifierChemes, 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
dc.identifier0022-2860
dc.identifierhttp://hdl.handle.net/11336/94859
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/4378156
dc.description.abstractIn 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.
dc.languageeng
dc.publisherElsevier Science
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.molstruc.2016.11.024
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286016311802
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectCONFORMATIONAL PROPERTIES
dc.subjectM-CHLOROSULFINYLAMINE
dc.subjectQUANTUM CHEMICAL CALCULATIONS
dc.subjectVIBRATIONAL SPECTROSCOPY
dc.titleConformational properties and spectroscopic characterization of m-chlorosulfinylaniline
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


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