CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases

Autores
Robles, Norma Lis; Parsons, Simon; Mews, Rüdiger; Oberhammer, Heinz
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
CH3N=SF2=NCH3 (1) was obtained in 88% yield from the reaction of a bis(silylated) amine RN(SiMe3)2 with a sulfur tetrafluoride imide RN=SF4 (R = R = CH3). Single crystals suitable for X-ray crystallography were obtained by low-temperature crystallization; the data were collected at 120 K. Compound 1 crystallizes in the monoclinic space group P21/c with a = 5.8356(7) Å, b = 12.1665(14) Å, c = 8.1488(8) Å, Beta = 110.381(7)°, Z = 4, in the anti-anti form (whereby anti or syn describe the orientation of the N-CH3 bonds with respect to opposite S=N bonds). The structural, conformational, and configurational properties of CH3N=SF2=NCH3 were studied by vibrational spectroscopy [IR (gas) and Raman (liquid)] and quantum chemical calculations [B3LYP and MP2 with 6-311+G(2df,p) and cc-pVTZ basis sets]. Vibrational spectroscopy in the gas and liquid phases shows evidence of a configurational equilibrium of the anti-anti form and a slightly less favored anti-syn form of CH3N=SF2=NCH3.
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: Parsons, Simon . University of Edinburgh; Reino Unido
Fil: Mews, Rüdiger . Universitat Bremen; Alemania
Fil: Oberhammer, Heinz . Universität Tübingen; Alemania
Materia
Sulfur Difluoride Diimides
Vibrational Spectroscopy
Quantum Chemistry
Conformational Analysis
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:11336/6927
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/6927
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network_name_str CONICET Digital (CONICET)
spelling CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed PhasesRobles, Norma LisParsons, Simon Mews, Rüdiger Oberhammer, Heinz Sulfur Difluoride DiimidesVibrational SpectroscopyQuantum ChemistryConformational Analysishttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1CH3N=SF2=NCH3 (1) was obtained in 88% yield from the reaction of a bis(silylated) amine RN(SiMe3)2 with a sulfur tetrafluoride imide RN=SF4 (R = R = CH3). Single crystals suitable for X-ray crystallography were obtained by low-temperature crystallization; the data were collected at 120 K. Compound 1 crystallizes in the monoclinic space group P21/c with a = 5.8356(7) Å, b = 12.1665(14) Å, c = 8.1488(8) Å, Beta = 110.381(7)°, Z = 4, in the anti-anti form (whereby anti or syn describe the orientation of the N-CH3 bonds with respect to opposite S=N bonds). The structural, conformational, and configurational properties of CH3N=SF2=NCH3 were studied by vibrational spectroscopy [IR (gas) and Raman (liquid)] and quantum chemical calculations [B3LYP and MP2 with 6-311+G(2df,p) and cc-pVTZ basis sets]. Vibrational spectroscopy in the gas and liquid phases shows evidence of a configurational equilibrium of the anti-anti form and a slightly less favored anti-syn form of CH3N=SF2=NCH3.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: Parsons, Simon . University of Edinburgh; Reino UnidoFil: Mews, Rüdiger . Universitat Bremen; AlemaniaFil: Oberhammer, Heinz . Universität Tübingen; AlemaniaWiley2014-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6927Robles, Norma Lis; Parsons, Simon ; Mews, Rüdiger ; Oberhammer, Heinz ; CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases; Wiley; European Journal of Inorganic Chemistry; 30; 9-2014; 5185-51921434-1948enginfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1002/ejic.201402523info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/ejic.201402523/abstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:07:55Zoai:ri.conicet.gov.ar:11336/6927instacron: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 10:07:55.325CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases
title CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases
spellingShingle CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases
Robles, Norma Lis
Sulfur Difluoride Diimides
Vibrational Spectroscopy
Quantum Chemistry
Conformational Analysis
title_short CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases
title_full CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases
title_fullStr CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases
title_full_unstemmed CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases
title_sort CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases
dc.creator.none.fl_str_mv Robles, Norma Lis
Parsons, Simon
Mews, Rüdiger
Oberhammer, Heinz
author Robles, Norma Lis
author_facet Robles, Norma Lis
Parsons, Simon
Mews, Rüdiger
Oberhammer, Heinz
author_role author
author2 Parsons, Simon
Mews, Rüdiger
Oberhammer, Heinz
author2_role author
author
author
dc.subject.none.fl_str_mv Sulfur Difluoride Diimides
Vibrational Spectroscopy
Quantum Chemistry
Conformational Analysis
topic Sulfur Difluoride Diimides
Vibrational Spectroscopy
Quantum Chemistry
Conformational Analysis
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv CH3N=SF2=NCH3 (1) was obtained in 88% yield from the reaction of a bis(silylated) amine RN(SiMe3)2 with a sulfur tetrafluoride imide RN=SF4 (R = R = CH3). Single crystals suitable for X-ray crystallography were obtained by low-temperature crystallization; the data were collected at 120 K. Compound 1 crystallizes in the monoclinic space group P21/c with a = 5.8356(7) Å, b = 12.1665(14) Å, c = 8.1488(8) Å, Beta = 110.381(7)°, Z = 4, in the anti-anti form (whereby anti or syn describe the orientation of the N-CH3 bonds with respect to opposite S=N bonds). The structural, conformational, and configurational properties of CH3N=SF2=NCH3 were studied by vibrational spectroscopy [IR (gas) and Raman (liquid)] and quantum chemical calculations [B3LYP and MP2 with 6-311+G(2df,p) and cc-pVTZ basis sets]. Vibrational spectroscopy in the gas and liquid phases shows evidence of a configurational equilibrium of the anti-anti form and a slightly less favored anti-syn form of CH3N=SF2=NCH3.
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: Parsons, Simon . University of Edinburgh; Reino Unido
Fil: Mews, Rüdiger . Universitat Bremen; Alemania
Fil: Oberhammer, Heinz . Universität Tübingen; Alemania
description CH3N=SF2=NCH3 (1) was obtained in 88% yield from the reaction of a bis(silylated) amine RN(SiMe3)2 with a sulfur tetrafluoride imide RN=SF4 (R = R = CH3). Single crystals suitable for X-ray crystallography were obtained by low-temperature crystallization; the data were collected at 120 K. Compound 1 crystallizes in the monoclinic space group P21/c with a = 5.8356(7) Å, b = 12.1665(14) Å, c = 8.1488(8) Å, Beta = 110.381(7)°, Z = 4, in the anti-anti form (whereby anti or syn describe the orientation of the N-CH3 bonds with respect to opposite S=N bonds). The structural, conformational, and configurational properties of CH3N=SF2=NCH3 were studied by vibrational spectroscopy [IR (gas) and Raman (liquid)] and quantum chemical calculations [B3LYP and MP2 with 6-311+G(2df,p) and cc-pVTZ basis sets]. Vibrational spectroscopy in the gas and liquid phases shows evidence of a configurational equilibrium of the anti-anti form and a slightly less favored anti-syn form of CH3N=SF2=NCH3.
publishDate 2014
dc.date.none.fl_str_mv 2014-09
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/11336/6927
Robles, Norma Lis; Parsons, Simon ; Mews, Rüdiger ; Oberhammer, Heinz ; CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases; Wiley; European Journal of Inorganic Chemistry; 30; 9-2014; 5185-5192
1434-1948
url http://hdl.handle.net/11336/6927
identifier_str_mv Robles, Norma Lis; Parsons, Simon ; Mews, Rüdiger ; Oberhammer, Heinz ; CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases; Wiley; European Journal of Inorganic Chemistry; 30; 9-2014; 5185-5192
1434-1948
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1002/ejic.201402523
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/ejic.201402523/abstract
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 Wiley
publisher.none.fl_str_mv Wiley
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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