Vibrational spectra and gas-phase structure of N-methyl-S,S- bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2

Autores
Trautner, Frank; Alvarez, Rosa Maria Susana; Cutin, Edgardo Hugo; Robles, Norma Lis; Mews, Rüdiger; Oberhammer, Heinz
Año de publicación
2005
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The molecular structure of N-methyl-S,S-bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2, was determined by gas electron diffraction and quantum chemical calculations [B3LYP and MP2 with 6-31+G(2df,p) basis sets]. Furthermore, vibrational spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from Cs symmetry. The N=S bond length in this compound [1.522(10) Å] is longer than that in imidosulfur difluorides RN=SF2 [1.476(4) Å - 1.487(5) Å].
Fil: Trautner, Frank. Universität Tübingen; Alemania
Fil: Alvarez, Rosa Maria Susana. Universidad Nacional de Tucumán; Argentina
Fil: Cutin, Edgardo Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Robles, Norma Lis. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Mews, Rüdiger. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Oberhammer, Heinz. Universität Tübingen; Alemania
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:11336/100267
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Vibrational spectra and gas-phase structure of N-methyl-S,S- bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2Trautner, FrankAlvarez, Rosa Maria SusanaCutin, Edgardo HugoRobles, Norma LisMews, RüdigerOberhammer, Heinzhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The molecular structure of N-methyl-S,S-bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2, was determined by gas electron diffraction and quantum chemical calculations [B3LYP and MP2 with 6-31+G(2df,p) basis sets]. Furthermore, vibrational spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from Cs symmetry. The N=S bond length in this compound [1.522(10) Å] is longer than that in imidosulfur difluorides RN=SF2 [1.476(4) Å - 1.487(5) Å].Fil: Trautner, Frank. Universität Tübingen; AlemaniaFil: Alvarez, Rosa Maria Susana. Universidad Nacional de Tucumán; ArgentinaFil: Cutin, Edgardo Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaFil: Robles, Norma Lis. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Mews, Rüdiger. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaFil: Oberhammer, Heinz. Universität Tübingen; AlemaniaAmerican Chemical Society2005-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/100267Trautner, Frank; Alvarez, Rosa Maria Susana; Cutin, Edgardo Hugo; Robles, Norma Lis; Mews, Rüdiger; et al.; Vibrational spectra and gas-phase structure of N-methyl-S,S- bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2; American Chemical Society; Inorganic Chemistry; 44; 21; 10-2005; 7590-75940020-1669CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/ic0504947info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/ic0504947info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:18:55Zoai:ri.conicet.gov.ar:11336/100267instacron: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 10:18:55.443CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Vibrational spectra and gas-phase structure of N-methyl-S,S- bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2
title Vibrational spectra and gas-phase structure of N-methyl-S,S- bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2
spellingShingle Vibrational spectra and gas-phase structure of N-methyl-S,S- bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2
Trautner, Frank
title_short Vibrational spectra and gas-phase structure of N-methyl-S,S- bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2
title_full Vibrational spectra and gas-phase structure of N-methyl-S,S- bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2
title_fullStr Vibrational spectra and gas-phase structure of N-methyl-S,S- bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2
title_full_unstemmed Vibrational spectra and gas-phase structure of N-methyl-S,S- bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2
title_sort Vibrational spectra and gas-phase structure of N-methyl-S,S- bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2
dc.creator.none.fl_str_mv Trautner, Frank
Alvarez, Rosa Maria Susana
Cutin, Edgardo Hugo
Robles, Norma Lis
Mews, Rüdiger
Oberhammer, Heinz
author Trautner, Frank
author_facet Trautner, Frank
Alvarez, Rosa Maria Susana
Cutin, Edgardo Hugo
Robles, Norma Lis
Mews, Rüdiger
Oberhammer, Heinz
author_role author
author2 Alvarez, Rosa Maria Susana
Cutin, Edgardo Hugo
Robles, Norma Lis
Mews, Rüdiger
Oberhammer, Heinz
author2_role author
author
author
author
author
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 molecular structure of N-methyl-S,S-bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2, was determined by gas electron diffraction and quantum chemical calculations [B3LYP and MP2 with 6-31+G(2df,p) basis sets]. Furthermore, vibrational spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from Cs symmetry. The N=S bond length in this compound [1.522(10) Å] is longer than that in imidosulfur difluorides RN=SF2 [1.476(4) Å - 1.487(5) Å].
Fil: Trautner, Frank. Universität Tübingen; Alemania
Fil: Alvarez, Rosa Maria Susana. Universidad Nacional de Tucumán; Argentina
Fil: Cutin, Edgardo Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Robles, Norma Lis. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Mews, Rüdiger. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Oberhammer, Heinz. Universität Tübingen; Alemania
description The molecular structure of N-methyl-S,S-bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2, was determined by gas electron diffraction and quantum chemical calculations [B3LYP and MP2 with 6-31+G(2df,p) basis sets]. Furthermore, vibrational spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from Cs symmetry. The N=S bond length in this compound [1.522(10) Å] is longer than that in imidosulfur difluorides RN=SF2 [1.476(4) Å - 1.487(5) Å].
publishDate 2005
dc.date.none.fl_str_mv 2005-10
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/11336/100267
Trautner, Frank; Alvarez, Rosa Maria Susana; Cutin, Edgardo Hugo; Robles, Norma Lis; Mews, Rüdiger; et al.; Vibrational spectra and gas-phase structure of N-methyl-S,S- bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2; American Chemical Society; Inorganic Chemistry; 44; 21; 10-2005; 7590-7594
0020-1669
CONICET Digital
CONICET
url http://hdl.handle.net/11336/100267
identifier_str_mv Trautner, Frank; Alvarez, Rosa Maria Susana; Cutin, Edgardo Hugo; Robles, Norma Lis; Mews, Rüdiger; et al.; Vibrational spectra and gas-phase structure of N-methyl-S,S- bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2; American Chemical Society; Inorganic Chemistry; 44; 21; 10-2005; 7590-7594
0020-1669
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/ic0504947
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/ic0504947
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
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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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