CF3CF2N=S(F)CF3: Vibrational spectra and conformational properties

Autores
Robles, Norma Lis; Oberhammer, Heinz; Mews, Rüdiger; Cutin, Edgardo Hugo
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The structural, conformational, and configurational properties of 1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride, CF3CF2N=S(F)CF3 have been studied by vibrational spectroscopy [IR (vapor) and Raman (liquid)] and quantum chemical calculations [B3LYP, MP2 and B3PW91 levels of theory (using the 6-311+G(d) and 6-311+G(2df) basis sets). According to these theoretical approximations,
CF3CF2N=S(F)CF3 might be found in the gas phase as a mixture of a favoured anticlinal form (CAN bond anticlinal with respect to the CASAF bisector angle) and a less abundant syn conformer showing C1 symmetry as well (DG 1.5 kcal mol1). However, corresponding vibrational modes for these conformers show only small shifts which would not allow confidently detecting the rather small contribution of this second form in the experimental spectra.
Fil: Robles, Norma Lis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Oberhammer, Heinz . Universität Tübingen; Alemania
Fil: Mews, Rüdiger . Universitat Bremen; Alemania
Fil: Cutin, Edgardo Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Materia
Vibrational Spectroscopy
Quantum Chemical Calculations
Conformational Equilibrium
1,1,1-Trifluoro-N-(1,1,2,2,2- Pentafluoroethyl) Methanesulfinimidoyl Fluoride
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:11336/6878
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/6878
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling CF3CF2N=S(F)CF3: Vibrational spectra and conformational propertiesRobles, Norma LisOberhammer, Heinz Mews, Rüdiger Cutin, Edgardo HugoVibrational SpectroscopyQuantum Chemical CalculationsConformational Equilibrium1,1,1-Trifluoro-N-(1,1,2,2,2- Pentafluoroethyl) Methanesulfinimidoyl Fluoridehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The structural, conformational, and configurational properties of 1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride, CF3CF2N=S(F)CF3 have been studied by vibrational spectroscopy [IR (vapor) and Raman (liquid)] and quantum chemical calculations [B3LYP, MP2 and B3PW91 levels of theory (using the 6-311+G(d) and 6-311+G(2df) basis sets). According to these theoretical approximations,<br />CF3CF2N=S(F)CF3 might be found in the gas phase as a mixture of a favoured anticlinal form (CAN bond anticlinal with respect to the CASAF bisector angle) and a less abundant syn conformer showing C1 symmetry as well (DG 1.5 kcal mol1). However, corresponding vibrational modes for these conformers show only small shifts which would not allow confidently detecting the rather small contribution of this second form in the experimental spectra.Fil: Robles, Norma Lis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; ArgentinaFil: Oberhammer, Heinz . Universität Tübingen; AlemaniaFil: Mews, Rüdiger . Universitat Bremen; AlemaniaFil: Cutin, Edgardo Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; ArgentinaElsevier2014-01-21info: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/11336/6878Robles, Norma Lis; Oberhammer, Heinz ; Mews, Rüdiger ; Cutin, Edgardo Hugo; CF3CF2N=S(F)CF3: Vibrational spectra and conformational properties; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 125; 21-1-2014; 1-61386-1425enginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2014.01.056info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/pmid/24534423info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1386142514000778info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:20:51Zoai:ri.conicet.gov.ar:11336/6878instacron: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 10:20:51.645CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv CF3CF2N=S(F)CF3: Vibrational spectra and conformational properties
title CF3CF2N=S(F)CF3: Vibrational spectra and conformational properties
spellingShingle CF3CF2N=S(F)CF3: Vibrational spectra and conformational properties
Robles, Norma Lis
Vibrational Spectroscopy
Quantum Chemical Calculations
Conformational Equilibrium
1,1,1-Trifluoro-N-(1,1,2,2,2- Pentafluoroethyl) Methanesulfinimidoyl Fluoride
title_short CF3CF2N=S(F)CF3: Vibrational spectra and conformational properties
title_full CF3CF2N=S(F)CF3: Vibrational spectra and conformational properties
title_fullStr CF3CF2N=S(F)CF3: Vibrational spectra and conformational properties
title_full_unstemmed CF3CF2N=S(F)CF3: Vibrational spectra and conformational properties
title_sort CF3CF2N=S(F)CF3: Vibrational spectra and conformational properties
dc.creator.none.fl_str_mv Robles, Norma Lis
Oberhammer, Heinz
Mews, Rüdiger
Cutin, Edgardo Hugo
author Robles, Norma Lis
author_facet Robles, Norma Lis
Oberhammer, Heinz
Mews, Rüdiger
Cutin, Edgardo Hugo
author_role author
author2 Oberhammer, Heinz
Mews, Rüdiger
Cutin, Edgardo Hugo
author2_role author
author
author
dc.subject.none.fl_str_mv Vibrational Spectroscopy
Quantum Chemical Calculations
Conformational Equilibrium
1,1,1-Trifluoro-N-(1,1,2,2,2- Pentafluoroethyl) Methanesulfinimidoyl Fluoride
topic Vibrational Spectroscopy
Quantum Chemical Calculations
Conformational Equilibrium
1,1,1-Trifluoro-N-(1,1,2,2,2- Pentafluoroethyl) Methanesulfinimidoyl Fluoride
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 structural, conformational, and configurational properties of 1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride, CF3CF2N=S(F)CF3 have been studied by vibrational spectroscopy [IR (vapor) and Raman (liquid)] and quantum chemical calculations [B3LYP, MP2 and B3PW91 levels of theory (using the 6-311+G(d) and 6-311+G(2df) basis sets). According to these theoretical approximations,<br />CF3CF2N=S(F)CF3 might be found in the gas phase as a mixture of a favoured anticlinal form (CAN bond anticlinal with respect to the CASAF bisector angle) and a less abundant syn conformer showing C1 symmetry as well (DG 1.5 kcal mol1). However, corresponding vibrational modes for these conformers show only small shifts which would not allow confidently detecting the rather small contribution of this second form in the experimental spectra.
Fil: Robles, Norma Lis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Oberhammer, Heinz . Universität Tübingen; Alemania
Fil: Mews, Rüdiger . Universitat Bremen; Alemania
Fil: Cutin, Edgardo Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
description The structural, conformational, and configurational properties of 1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride, CF3CF2N=S(F)CF3 have been studied by vibrational spectroscopy [IR (vapor) and Raman (liquid)] and quantum chemical calculations [B3LYP, MP2 and B3PW91 levels of theory (using the 6-311+G(d) and 6-311+G(2df) basis sets). According to these theoretical approximations,<br />CF3CF2N=S(F)CF3 might be found in the gas phase as a mixture of a favoured anticlinal form (CAN bond anticlinal with respect to the CASAF bisector angle) and a less abundant syn conformer showing C1 symmetry as well (DG 1.5 kcal mol1). However, corresponding vibrational modes for these conformers show only small shifts which would not allow confidently detecting the rather small contribution of this second form in the experimental spectra.
publishDate 2014
dc.date.none.fl_str_mv 2014-01-21
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/11336/6878
Robles, Norma Lis; Oberhammer, Heinz ; Mews, Rüdiger ; Cutin, Edgardo Hugo; CF3CF2N=S(F)CF3: Vibrational spectra and conformational properties; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 125; 21-1-2014; 1-6
1386-1425
url http://hdl.handle.net/11336/6878
identifier_str_mv Robles, Norma Lis; Oberhammer, Heinz ; Mews, Rüdiger ; Cutin, Edgardo Hugo; CF3CF2N=S(F)CF3: Vibrational spectra and conformational properties; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 125; 21-1-2014; 1-6
1386-1425
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2014.01.056
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/pmid/24534423
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1386142514000778
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
publisher.none.fl_str_mv Elsevier
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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