On the search of the influence of substituents in the structural and vibrational properties of p-substituted sulfinylanilines: Study of p-trifluoromethylsulfinylaniline

Autores
Chemes, Doly María; Cutin, Edgardo Hugo; Alvarez, Rosa Maria Susana; Robles, Norma Lis; Oberhammer, Heinz
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The study of substitution effects on the structural and vibrational properties of para substituted sulfinylanilines proceeds a step forward with the study of p-trifluoromethylsulfinylaniline, synthesized and characterized by NMR, Raman, FTIR and mass spectra. The experimental spectra were compared and analyzed taking into account theoretical spectra obtained with quantum chemical calculations at different levels of theory. The spectroscopic results reveal the presence of a single form of this molecule which, according to the calculated molecular structure, possesses the NSO group coplanar with the ring plane. In addition, the syn conformation of the NSO group is also derived from both, experimental and theoretical data. The presence of the CF 3 group in the para position of the aromatic ring influences the properties of the N[dbnd]S[dbnd]O group, with the N[dbnd]S bond more strongly affected than the S[dbnd]O bond compared to results reported for other para substituted sulfinylanilines.
Fil: Chemes, Doly María. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Cutin, Edgardo Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Alvarez, Rosa Maria Susana. 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. Universidad Nacional de Tucumán. Facultad de Ciencias Exactas y Tecnología; Argentina
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. Universidad Nacional de Tucumán. Facultad de Ciencias Exactas y Tecnología; Argentina
Fil: Oberhammer, Heinz. Universität Tübingen; Alemania
Materia
STRUCTURAL ANALYSIS
SULFINYLANILINE
VIBRATIONAL SPECTROSCOPY
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/91274
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling On the search of the influence of substituents in the structural and vibrational properties of p-substituted sulfinylanilines: Study of p-trifluoromethylsulfinylanilineChemes, Doly MaríaCutin, Edgardo HugoAlvarez, Rosa Maria SusanaRobles, Norma LisOberhammer, HeinzSTRUCTURAL ANALYSISSULFINYLANILINEVIBRATIONAL SPECTROSCOPYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The study of substitution effects on the structural and vibrational properties of para substituted sulfinylanilines proceeds a step forward with the study of p-trifluoromethylsulfinylaniline, synthesized and characterized by NMR, Raman, FTIR and mass spectra. The experimental spectra were compared and analyzed taking into account theoretical spectra obtained with quantum chemical calculations at different levels of theory. The spectroscopic results reveal the presence of a single form of this molecule which, according to the calculated molecular structure, possesses the NSO group coplanar with the ring plane. In addition, the syn conformation of the NSO group is also derived from both, experimental and theoretical data. The presence of the CF 3 group in the para position of the aromatic ring influences the properties of the N[dbnd]S[dbnd]O group, with the N[dbnd]S bond more strongly affected than the S[dbnd]O bond compared to results reported for other para substituted sulfinylanilines.Fil: Chemes, Doly María. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaFil: Cutin, Edgardo Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaFil: Alvarez, Rosa Maria Susana. 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. Universidad Nacional de Tucumán. Facultad de Ciencias Exactas y Tecnología; ArgentinaFil: 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. Universidad Nacional de Tucumán. Facultad de Ciencias Exactas y Tecnología; ArgentinaFil: Oberhammer, Heinz. Universität Tübingen; AlemaniaElsevier Science Sa2018-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/91274Chemes, Doly María; Cutin, Edgardo Hugo; Alvarez, Rosa Maria Susana; Robles, Norma Lis; Oberhammer, Heinz; On the search of the influence of substituents in the structural and vibrational properties of p-substituted sulfinylanilines: Study of p-trifluoromethylsulfinylaniline; Elsevier Science Sa; Journal of Fluorine Chemistry; 210; 6-2018; 94-1010022-1139CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022113917304608info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jfluchem.2018.02.013info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:47:34Zoai:ri.conicet.gov.ar:11336/91274instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:47:34.964CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the search of the influence of substituents in the structural and vibrational properties of p-substituted sulfinylanilines: Study of p-trifluoromethylsulfinylaniline
title On the search of the influence of substituents in the structural and vibrational properties of p-substituted sulfinylanilines: Study of p-trifluoromethylsulfinylaniline
spellingShingle On the search of the influence of substituents in the structural and vibrational properties of p-substituted sulfinylanilines: Study of p-trifluoromethylsulfinylaniline
Chemes, Doly María
STRUCTURAL ANALYSIS
SULFINYLANILINE
VIBRATIONAL SPECTROSCOPY
title_short On the search of the influence of substituents in the structural and vibrational properties of p-substituted sulfinylanilines: Study of p-trifluoromethylsulfinylaniline
title_full On the search of the influence of substituents in the structural and vibrational properties of p-substituted sulfinylanilines: Study of p-trifluoromethylsulfinylaniline
title_fullStr On the search of the influence of substituents in the structural and vibrational properties of p-substituted sulfinylanilines: Study of p-trifluoromethylsulfinylaniline
title_full_unstemmed On the search of the influence of substituents in the structural and vibrational properties of p-substituted sulfinylanilines: Study of p-trifluoromethylsulfinylaniline
title_sort On the search of the influence of substituents in the structural and vibrational properties of p-substituted sulfinylanilines: Study of p-trifluoromethylsulfinylaniline
dc.creator.none.fl_str_mv Chemes, Doly María
Cutin, Edgardo Hugo
Alvarez, Rosa Maria Susana
Robles, Norma Lis
Oberhammer, Heinz
author Chemes, Doly María
author_facet Chemes, Doly María
Cutin, Edgardo Hugo
Alvarez, Rosa Maria Susana
Robles, Norma Lis
Oberhammer, Heinz
author_role author
author2 Cutin, Edgardo Hugo
Alvarez, Rosa Maria Susana
Robles, Norma Lis
Oberhammer, Heinz
author2_role author
author
author
author
dc.subject.none.fl_str_mv STRUCTURAL ANALYSIS
SULFINYLANILINE
VIBRATIONAL SPECTROSCOPY
topic STRUCTURAL ANALYSIS
SULFINYLANILINE
VIBRATIONAL SPECTROSCOPY
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The study of substitution effects on the structural and vibrational properties of para substituted sulfinylanilines proceeds a step forward with the study of p-trifluoromethylsulfinylaniline, synthesized and characterized by NMR, Raman, FTIR and mass spectra. The experimental spectra were compared and analyzed taking into account theoretical spectra obtained with quantum chemical calculations at different levels of theory. The spectroscopic results reveal the presence of a single form of this molecule which, according to the calculated molecular structure, possesses the NSO group coplanar with the ring plane. In addition, the syn conformation of the NSO group is also derived from both, experimental and theoretical data. The presence of the CF 3 group in the para position of the aromatic ring influences the properties of the N[dbnd]S[dbnd]O group, with the N[dbnd]S bond more strongly affected than the S[dbnd]O bond compared to results reported for other para substituted sulfinylanilines.
Fil: Chemes, Doly María. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Cutin, Edgardo Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Alvarez, Rosa Maria Susana. 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. Universidad Nacional de Tucumán. Facultad de Ciencias Exactas y Tecnología; Argentina
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. Universidad Nacional de Tucumán. Facultad de Ciencias Exactas y Tecnología; Argentina
Fil: Oberhammer, Heinz. Universität Tübingen; Alemania
description The study of substitution effects on the structural and vibrational properties of para substituted sulfinylanilines proceeds a step forward with the study of p-trifluoromethylsulfinylaniline, synthesized and characterized by NMR, Raman, FTIR and mass spectra. The experimental spectra were compared and analyzed taking into account theoretical spectra obtained with quantum chemical calculations at different levels of theory. The spectroscopic results reveal the presence of a single form of this molecule which, according to the calculated molecular structure, possesses the NSO group coplanar with the ring plane. In addition, the syn conformation of the NSO group is also derived from both, experimental and theoretical data. The presence of the CF 3 group in the para position of the aromatic ring influences the properties of the N[dbnd]S[dbnd]O group, with the N[dbnd]S bond more strongly affected than the S[dbnd]O bond compared to results reported for other para substituted sulfinylanilines.
publishDate 2018
dc.date.none.fl_str_mv 2018-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/91274
Chemes, Doly María; Cutin, Edgardo Hugo; Alvarez, Rosa Maria Susana; Robles, Norma Lis; Oberhammer, Heinz; On the search of the influence of substituents in the structural and vibrational properties of p-substituted sulfinylanilines: Study of p-trifluoromethylsulfinylaniline; Elsevier Science Sa; Journal of Fluorine Chemistry; 210; 6-2018; 94-101
0022-1139
CONICET Digital
CONICET
url http://hdl.handle.net/11336/91274
identifier_str_mv Chemes, Doly María; Cutin, Edgardo Hugo; Alvarez, Rosa Maria Susana; Robles, Norma Lis; Oberhammer, Heinz; On the search of the influence of substituents in the structural and vibrational properties of p-substituted sulfinylanilines: Study of p-trifluoromethylsulfinylaniline; Elsevier Science Sa; Journal of Fluorine Chemistry; 210; 6-2018; 94-101
0022-1139
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022113917304608
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jfluchem.2018.02.013
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science Sa
publisher.none.fl_str_mv Elsevier Science Sa
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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