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dc.contributor.author
Chemes, Doly María  
dc.contributor.author
Alonso de Armiño, Diego Javier  
dc.contributor.author
Robles, Norma Lis  
dc.contributor.author
Cutin, Edgardo Hugo  
dc.date.available
2020-01-15T21:19:58Z  
dc.date.issued
2017-03-15  
dc.identifier.citation
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  
dc.identifier.issn
0022-2860  
dc.identifier.uri
http://hdl.handle.net/11336/94859  
dc.description.abstract
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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
CONFORMATIONAL PROPERTIES  
dc.subject
M-CHLOROSULFINYLAMINE  
dc.subject
QUANTUM CHEMICAL CALCULATIONS  
dc.subject
VIBRATIONAL SPECTROSCOPY  
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Conformational properties and spectroscopic characterization of m-chlorosulfinylaniline  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-10-23T20:37:50Z  
dc.journal.volume
1132  
dc.journal.pagination
88-94  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Chemes, Doly María. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina  
dc.description.fil
Fil: Alonso de Armiño, Diego Javier. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina  
dc.description.fil
Fil: Robles, Norma Lis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina  
dc.description.fil
Fil: Cutin, Edgardo Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina  
dc.journal.title
Journal of Molecular Structure  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.molstruc.2016.11.024  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286016311802  

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