Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline

Autores
Chemes, Doly María; Alonso de Armiño, Diego Javier; Cutin, Edgardo Hugo; Oberhammer, Heinz; Robles, Norma Lis
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
p-Cholorosulfinylaniline was prepared by the reaction of p-chloroaniline and SOCl2. The structural, conformational and configurational properties of the obtained liquid compound were studied by Raman and infrared spectroscopy in the liquid state. The assignment of the vibrational spectra was carried out with the help of data obtained by quantum chemical calculations at the harmonic oscillator approximation and using anharmonic vibrational self-consistent field (VSCF) method as well. The 1H and 13C NMR chemical shifts of the molecule were calculated by Gauge including orbital (GIAO) method (DFT/B3LYP approximation using 6-311 + G (df), 6-311++G (df,pd) and cc-pVTZ basis sets) and compared to the experimental values. Natural Bond Orbital analysis provides an explanation of the stability of the molecule and its electronic properties upon charge delocalization.
Fil: Chemes, Doly María. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Alonso de Armiño, Diego Javier. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
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
Fil: Oberhammer, Heinz. Universitat Tübingen; Alemania
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
Materia
CONFORMATIONAL PROPERTIES
P-CHLOROSULFINYLAMINE
QUANTUM CHEMICAL CALCULATIONS
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:11336/94858
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Synthesis, characterization and vibrational studies of p-chlorosulfinylanilineChemes, Doly MaríaAlonso de Armiño, Diego JavierCutin, Edgardo HugoOberhammer, HeinzRobles, Norma LisCONFORMATIONAL PROPERTIESP-CHLOROSULFINYLAMINEQUANTUM CHEMICAL CALCULATIONSVIBRATIONAL SPECTROSCOPYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1p-Cholorosulfinylaniline was prepared by the reaction of p-chloroaniline and SOCl2. The structural, conformational and configurational properties of the obtained liquid compound were studied by Raman and infrared spectroscopy in the liquid state. The assignment of the vibrational spectra was carried out with the help of data obtained by quantum chemical calculations at the harmonic oscillator approximation and using anharmonic vibrational self-consistent field (VSCF) method as well. The 1H and 13C NMR chemical shifts of the molecule were calculated by Gauge including orbital (GIAO) method (DFT/B3LYP approximation using 6-311 + G (df), 6-311++G (df,pd) and cc-pVTZ basis sets) and compared to the experimental values. Natural Bond Orbital analysis provides an explanation of the stability of the molecule and its electronic properties upon charge delocalization.Fil: Chemes, Doly María. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Alonso de Armiño, Diego Javier. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: 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; ArgentinaFil: Oberhammer, Heinz. Universitat Tübingen; AlemaniaFil: 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; ArgentinaElsevier Science2017-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/94858Chemes, Doly María; Alonso de Armiño, Diego Javier; Cutin, Edgardo Hugo; Oberhammer, Heinz; Robles, Norma Lis; Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline; Elsevier Science; Journal of Molecular Structure; 1127; 1-2017; 191-1980022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286016306548info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2016.06.067info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:42:05Zoai:ri.conicet.gov.ar:11336/94858instacron: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 10:42:06.171CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline
title Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline
spellingShingle Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline
Chemes, Doly María
CONFORMATIONAL PROPERTIES
P-CHLOROSULFINYLAMINE
QUANTUM CHEMICAL CALCULATIONS
VIBRATIONAL SPECTROSCOPY
title_short Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline
title_full Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline
title_fullStr Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline
title_full_unstemmed Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline
title_sort Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline
dc.creator.none.fl_str_mv Chemes, Doly María
Alonso de Armiño, Diego Javier
Cutin, Edgardo Hugo
Oberhammer, Heinz
Robles, Norma Lis
author Chemes, Doly María
author_facet Chemes, Doly María
Alonso de Armiño, Diego Javier
Cutin, Edgardo Hugo
Oberhammer, Heinz
Robles, Norma Lis
author_role author
author2 Alonso de Armiño, Diego Javier
Cutin, Edgardo Hugo
Oberhammer, Heinz
Robles, Norma Lis
author2_role author
author
author
author
dc.subject.none.fl_str_mv CONFORMATIONAL PROPERTIES
P-CHLOROSULFINYLAMINE
QUANTUM CHEMICAL CALCULATIONS
VIBRATIONAL SPECTROSCOPY
topic CONFORMATIONAL PROPERTIES
P-CHLOROSULFINYLAMINE
QUANTUM CHEMICAL CALCULATIONS
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 p-Cholorosulfinylaniline was prepared by the reaction of p-chloroaniline and SOCl2. The structural, conformational and configurational properties of the obtained liquid compound were studied by Raman and infrared spectroscopy in the liquid state. The assignment of the vibrational spectra was carried out with the help of data obtained by quantum chemical calculations at the harmonic oscillator approximation and using anharmonic vibrational self-consistent field (VSCF) method as well. The 1H and 13C NMR chemical shifts of the molecule were calculated by Gauge including orbital (GIAO) method (DFT/B3LYP approximation using 6-311 + G (df), 6-311++G (df,pd) and cc-pVTZ basis sets) and compared to the experimental values. Natural Bond Orbital analysis provides an explanation of the stability of the molecule and its electronic properties upon charge delocalization.
Fil: Chemes, Doly María. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Alonso de Armiño, Diego Javier. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
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
Fil: Oberhammer, Heinz. Universitat Tübingen; Alemania
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
description p-Cholorosulfinylaniline was prepared by the reaction of p-chloroaniline and SOCl2. The structural, conformational and configurational properties of the obtained liquid compound were studied by Raman and infrared spectroscopy in the liquid state. The assignment of the vibrational spectra was carried out with the help of data obtained by quantum chemical calculations at the harmonic oscillator approximation and using anharmonic vibrational self-consistent field (VSCF) method as well. The 1H and 13C NMR chemical shifts of the molecule were calculated by Gauge including orbital (GIAO) method (DFT/B3LYP approximation using 6-311 + G (df), 6-311++G (df,pd) and cc-pVTZ basis sets) and compared to the experimental values. Natural Bond Orbital analysis provides an explanation of the stability of the molecule and its electronic properties upon charge delocalization.
publishDate 2017
dc.date.none.fl_str_mv 2017-01
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/11336/94858
Chemes, Doly María; Alonso de Armiño, Diego Javier; Cutin, Edgardo Hugo; Oberhammer, Heinz; Robles, Norma Lis; Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline; Elsevier Science; Journal of Molecular Structure; 1127; 1-2017; 191-198
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/94858
identifier_str_mv Chemes, Doly María; Alonso de Armiño, Diego Javier; Cutin, Edgardo Hugo; Oberhammer, Heinz; Robles, Norma Lis; Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline; Elsevier Science; Journal of Molecular Structure; 1127; 1-2017; 191-198
0022-2860
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/S0022286016306548
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2016.06.067
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
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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