Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations

Autores
Iriarte, Ana Graciela; Cutin, Edgardo Hugo; Alvarez, Rosa Maria Susana; Mews, Rudger; Oberhammer, Heinz
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Infrared (gas) and Raman (liquid) spectra of sulfur tetrafluoride methylimide, CH3N{double bond, long}SF4, were recorded and interpreted. Structural, vibrational and configurational properties were derived from quantum chemical calculations [HF, MP2 and B3LYP methods with 6-311+G(2df,p) basis sets]. The assignment of the normal modes of vibrations was carried out by comparison with analogous molecules and with calculated frequencies and intensities. All theoretical approaches predict the existence of a unique form in the fluid phases which possesses CS symmetry, in good agreement with experimental results.
Fil: Iriarte, Ana Graciela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; 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: Alvarez, Rosa Maria Susana. 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: Mews, Rudger. Universitat Bremen; Alemania
Fil: Oberhammer, Heinz. Universität Tübingen; Alemania
Materia
Quantum Chemical Calculations
Sulfur Tetrafluoride Methylimide
Vibrational Spectra
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:11336/53261
Acceder
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spelling Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculationsIriarte, Ana GracielaCutin, Edgardo HugoAlvarez, Rosa Maria SusanaMews, RudgerOberhammer, HeinzQuantum Chemical CalculationsSulfur Tetrafluoride MethylimideVibrational Spectrahttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Infrared (gas) and Raman (liquid) spectra of sulfur tetrafluoride methylimide, CH3N{double bond, long}SF4, were recorded and interpreted. Structural, vibrational and configurational properties were derived from quantum chemical calculations [HF, MP2 and B3LYP methods with 6-311+G(2df,p) basis sets]. The assignment of the normal modes of vibrations was carried out by comparison with analogous molecules and with calculated frequencies and intensities. All theoretical approaches predict the existence of a unique form in the fluid phases which possesses CS symmetry, in good agreement with experimental results.Fil: Iriarte, Ana Graciela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; 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: Alvarez, Rosa Maria Susana. 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: Mews, Rudger. Universitat Bremen; AlemaniaFil: Oberhammer, Heinz. Universität Tübingen; AlemaniaElsevier Science2009-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/53261Iriarte, Ana Graciela; Cutin, Edgardo Hugo; Alvarez, Rosa Maria Susana; Mews, Rudger; Oberhammer, Heinz; Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations; Elsevier Science; Journal of Molecular Structure; 919; 1-3; 2-2009; 343-3470022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2008.10.004info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286008006509info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:35:53Zoai:ri.conicet.gov.ar:11336/53261instacron: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:34982025-11-12 09:35:54.211CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations
title Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations
spellingShingle Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations
Iriarte, Ana Graciela
Quantum Chemical Calculations
Sulfur Tetrafluoride Methylimide
Vibrational Spectra
title_short Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations
title_full Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations
title_fullStr Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations
title_full_unstemmed Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations
title_sort Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations
dc.creator.none.fl_str_mv Iriarte, Ana Graciela
Cutin, Edgardo Hugo
Alvarez, Rosa Maria Susana
Mews, Rudger
Oberhammer, Heinz
author Iriarte, Ana Graciela
author_facet Iriarte, Ana Graciela
Cutin, Edgardo Hugo
Alvarez, Rosa Maria Susana
Mews, Rudger
Oberhammer, Heinz
author_role author
author2 Cutin, Edgardo Hugo
Alvarez, Rosa Maria Susana
Mews, Rudger
Oberhammer, Heinz
author2_role author
author
author
author
dc.subject.none.fl_str_mv Quantum Chemical Calculations
Sulfur Tetrafluoride Methylimide
Vibrational Spectra
topic Quantum Chemical Calculations
Sulfur Tetrafluoride Methylimide
Vibrational Spectra
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Infrared (gas) and Raman (liquid) spectra of sulfur tetrafluoride methylimide, CH3N{double bond, long}SF4, were recorded and interpreted. Structural, vibrational and configurational properties were derived from quantum chemical calculations [HF, MP2 and B3LYP methods with 6-311+G(2df,p) basis sets]. The assignment of the normal modes of vibrations was carried out by comparison with analogous molecules and with calculated frequencies and intensities. All theoretical approaches predict the existence of a unique form in the fluid phases which possesses CS symmetry, in good agreement with experimental results.
Fil: Iriarte, Ana Graciela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; 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: Alvarez, Rosa Maria Susana. 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: Mews, Rudger. Universitat Bremen; Alemania
Fil: Oberhammer, Heinz. Universität Tübingen; Alemania
description Infrared (gas) and Raman (liquid) spectra of sulfur tetrafluoride methylimide, CH3N{double bond, long}SF4, were recorded and interpreted. Structural, vibrational and configurational properties were derived from quantum chemical calculations [HF, MP2 and B3LYP methods with 6-311+G(2df,p) basis sets]. The assignment of the normal modes of vibrations was carried out by comparison with analogous molecules and with calculated frequencies and intensities. All theoretical approaches predict the existence of a unique form in the fluid phases which possesses CS symmetry, in good agreement with experimental results.
publishDate 2009
dc.date.none.fl_str_mv 2009-02
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/11336/53261
Iriarte, Ana Graciela; Cutin, Edgardo Hugo; Alvarez, Rosa Maria Susana; Mews, Rudger; Oberhammer, Heinz; Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations; Elsevier Science; Journal of Molecular Structure; 919; 1-3; 2-2009; 343-347
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/53261
identifier_str_mv Iriarte, Ana Graciela; Cutin, Edgardo Hugo; Alvarez, Rosa Maria Susana; Mews, Rudger; Oberhammer, Heinz; Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations; Elsevier Science; Journal of Molecular Structure; 919; 1-3; 2-2009; 343-347
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.2008.10.004
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286008006509
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
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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