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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/53261
Ver los metadatos del registro completo
id |
CONICETDig_bac3292529874774a17f8344423a1e31 |
---|---|
oai_identifier_str |
oai:ri.conicet.gov.ar:11336/53261 |
network_acronym_str |
CONICETDig |
repository_id_str |
3498 |
network_name_str |
CONICET Digital (CONICET) |
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 Técnicas2025-10-15T14:27:35Zoai: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:34982025-10-15 14:27:35.693CONICET 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 |
_version_ |
1846082732898123776 |
score |
13.22299 |