(1,1-Dichloro-2,2,2-trifluoroethylimino) sulfur dichloride, CF3CCl2N=SCl2: Vibrational spectra and quantum chemical calculations

Autores
Flores Antognini, Andrea; Cutin, Edgardo Hugo; Robles, Norma Lis; Oberhammer, Heinz
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The vibrational spectra of (1,1-dichloro-2,2,2- trifluoroethylimino)sulfur dichloride, CF3CCl2N@SCl2, were recorded in the gas phase with IR spectroscopy and in the liquid state with Raman spectroscopy. Quantum chemical calculations at the HF, B3LYP (6-311+G(d) and 6-311+G(2df) basis sets) and MP2 levels of theory (6-31+G(d) and 6-311+G(df) basis sets) were performed. According to all calculations the lowest energy conformer possesses C1 symmetry with syn orientation of the SCl2 group relative to the N-C bondand near-trans orientation of the CF3 group relative to the N=S bond. Calculations predict the presence of a second stable conformer with anticlinal orientation of the SCl2 group which, however, possesses considerably higher energy and is therefore not observed in the analysis of the experimental vibrational spectra. The vibrational spectra were assigned for a single conformer in accordance with these calculations.
Fil: Flores Antognini, Andrea. 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: 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: 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
Fil: Oberhammer, Heinz. Universität Tübingen; Alemania
Materia
Vibrational Spectroscopy
Quantum Chemical Calculations
(1,1-Dichloro-2,2,2- Trifluoroethylimino)Sulfur Dichloride
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/53373
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/53373
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling (1,1-Dichloro-2,2,2-trifluoroethylimino) sulfur dichloride, CF3CCl2N=SCl2: Vibrational spectra and quantum chemical calculationsFlores Antognini, AndreaCutin, Edgardo HugoRobles, Norma LisOberhammer, HeinzVibrational SpectroscopyQuantum Chemical Calculations(1,1-Dichloro-2,2,2- Trifluoroethylimino)Sulfur Dichloridehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The vibrational spectra of (1,1-dichloro-2,2,2- trifluoroethylimino)sulfur dichloride, CF3CCl2N@SCl2, were recorded in the gas phase with IR spectroscopy and in the liquid state with Raman spectroscopy. Quantum chemical calculations at the HF, B3LYP (6-311+G(d) and 6-311+G(2df) basis sets) and MP2 levels of theory (6-31+G(d) and 6-311+G(df) basis sets) were performed. According to all calculations the lowest energy conformer possesses C1 symmetry with syn orientation of the SCl2 group relative to the N-C bondand near-trans orientation of the CF3 group relative to the N=S bond. Calculations predict the presence of a second stable conformer with anticlinal orientation of the SCl2 group which, however, possesses considerably higher energy and is therefore not observed in the analysis of the experimental vibrational spectra. The vibrational spectra were assigned for a single conformer in accordance with these calculations.Fil: Flores Antognini, Andrea. 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: 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: 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; ArgentinaFil: Oberhammer, Heinz. Universität Tübingen; AlemaniaElsevier Science2009-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/53373Flores Antognini, Andrea; Cutin, Edgardo Hugo; Robles, Norma Lis; Oberhammer, Heinz; (1,1-Dichloro-2,2,2-trifluoroethylimino) sulfur dichloride, CF3CCl2N=SCl2: Vibrational spectra and quantum chemical calculations; Elsevier Science; Journal of Molecular Structure; 930; 1-3; 7-2009; 95-980022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2009.04.044info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286009002701info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:51:09Zoai:ri.conicet.gov.ar:11336/53373instacron: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:34982025-09-03 09:51:10.064CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv (1,1-Dichloro-2,2,2-trifluoroethylimino) sulfur dichloride, CF3CCl2N=SCl2: Vibrational spectra and quantum chemical calculations
title (1,1-Dichloro-2,2,2-trifluoroethylimino) sulfur dichloride, CF3CCl2N=SCl2: Vibrational spectra and quantum chemical calculations
spellingShingle (1,1-Dichloro-2,2,2-trifluoroethylimino) sulfur dichloride, CF3CCl2N=SCl2: Vibrational spectra and quantum chemical calculations
Flores Antognini, Andrea
Vibrational Spectroscopy
Quantum Chemical Calculations
(1,1-Dichloro-2,2,2- Trifluoroethylimino)Sulfur Dichloride
title_short (1,1-Dichloro-2,2,2-trifluoroethylimino) sulfur dichloride, CF3CCl2N=SCl2: Vibrational spectra and quantum chemical calculations
title_full (1,1-Dichloro-2,2,2-trifluoroethylimino) sulfur dichloride, CF3CCl2N=SCl2: Vibrational spectra and quantum chemical calculations
title_fullStr (1,1-Dichloro-2,2,2-trifluoroethylimino) sulfur dichloride, CF3CCl2N=SCl2: Vibrational spectra and quantum chemical calculations
title_full_unstemmed (1,1-Dichloro-2,2,2-trifluoroethylimino) sulfur dichloride, CF3CCl2N=SCl2: Vibrational spectra and quantum chemical calculations
title_sort (1,1-Dichloro-2,2,2-trifluoroethylimino) sulfur dichloride, CF3CCl2N=SCl2: Vibrational spectra and quantum chemical calculations
dc.creator.none.fl_str_mv Flores Antognini, Andrea
Cutin, Edgardo Hugo
Robles, Norma Lis
Oberhammer, Heinz
author Flores Antognini, Andrea
author_facet Flores Antognini, Andrea
Cutin, Edgardo Hugo
Robles, Norma Lis
Oberhammer, Heinz
author_role author
author2 Cutin, Edgardo Hugo
Robles, Norma Lis
Oberhammer, Heinz
author2_role author
author
author
dc.subject.none.fl_str_mv Vibrational Spectroscopy
Quantum Chemical Calculations
(1,1-Dichloro-2,2,2- Trifluoroethylimino)Sulfur Dichloride
topic Vibrational Spectroscopy
Quantum Chemical Calculations
(1,1-Dichloro-2,2,2- Trifluoroethylimino)Sulfur Dichloride
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 vibrational spectra of (1,1-dichloro-2,2,2- trifluoroethylimino)sulfur dichloride, CF3CCl2N@SCl2, were recorded in the gas phase with IR spectroscopy and in the liquid state with Raman spectroscopy. Quantum chemical calculations at the HF, B3LYP (6-311+G(d) and 6-311+G(2df) basis sets) and MP2 levels of theory (6-31+G(d) and 6-311+G(df) basis sets) were performed. According to all calculations the lowest energy conformer possesses C1 symmetry with syn orientation of the SCl2 group relative to the N-C bondand near-trans orientation of the CF3 group relative to the N=S bond. Calculations predict the presence of a second stable conformer with anticlinal orientation of the SCl2 group which, however, possesses considerably higher energy and is therefore not observed in the analysis of the experimental vibrational spectra. The vibrational spectra were assigned for a single conformer in accordance with these calculations.
Fil: Flores Antognini, Andrea. 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: 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: 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
Fil: Oberhammer, Heinz. Universität Tübingen; Alemania
description The vibrational spectra of (1,1-dichloro-2,2,2- trifluoroethylimino)sulfur dichloride, CF3CCl2N@SCl2, were recorded in the gas phase with IR spectroscopy and in the liquid state with Raman spectroscopy. Quantum chemical calculations at the HF, B3LYP (6-311+G(d) and 6-311+G(2df) basis sets) and MP2 levels of theory (6-31+G(d) and 6-311+G(df) basis sets) were performed. According to all calculations the lowest energy conformer possesses C1 symmetry with syn orientation of the SCl2 group relative to the N-C bondand near-trans orientation of the CF3 group relative to the N=S bond. Calculations predict the presence of a second stable conformer with anticlinal orientation of the SCl2 group which, however, possesses considerably higher energy and is therefore not observed in the analysis of the experimental vibrational spectra. The vibrational spectra were assigned for a single conformer in accordance with these calculations.
publishDate 2009
dc.date.none.fl_str_mv 2009-07
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/11336/53373
Flores Antognini, Andrea; Cutin, Edgardo Hugo; Robles, Norma Lis; Oberhammer, Heinz; (1,1-Dichloro-2,2,2-trifluoroethylimino) sulfur dichloride, CF3CCl2N=SCl2: Vibrational spectra and quantum chemical calculations; Elsevier Science; Journal of Molecular Structure; 930; 1-3; 7-2009; 95-98
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/53373
identifier_str_mv Flores Antognini, Andrea; Cutin, Edgardo Hugo; Robles, Norma Lis; Oberhammer, Heinz; (1,1-Dichloro-2,2,2-trifluoroethylimino) sulfur dichloride, CF3CCl2N=SCl2: Vibrational spectra and quantum chemical calculations; Elsevier Science; Journal of Molecular Structure; 930; 1-3; 7-2009; 95-98
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/doi/10.1016/j.molstruc.2009.04.044
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286009002701
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv 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 13.13397

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