A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3

Autores
Fernandez, Lis Eleonora; Ben Altabef, Aída; Varetti, Eduardo Lelio
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The optimized structure and the wavenumbers of the normal modes of vibration were calculated for CF3SO2OSi(CH3)3 using density functional theory (DFT) methods, with a B3LYP functional and the 6-31G(**) basis set. The calculations predict a gauche conformation of the Si(CH3)3 group with respect to the rest of the molecule, in agreement with the conformations found experimentally and theoretically for related molecules. The infrared spectra of the gas and liquid phases as well as the Raman spectrum of the liquid substance were obtained and interpreted on the basis of the calculated spectrum and the published data for related substances.
Fil: Fernandez, Lis Eleonora. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Varetti, Eduardo Lelio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina
Materia
Dft Calculations
Infrared
Raman
Trifluoromethanesulfonate
Trimethylsilyl
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:11336/53245
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/53245
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3Fernandez, Lis EleonoraBen Altabef, AídaVaretti, Eduardo LelioDft CalculationsInfraredRamanTrifluoromethanesulfonateTrimethylsilylhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The optimized structure and the wavenumbers of the normal modes of vibration were calculated for CF3SO2OSi(CH3)3 using density functional theory (DFT) methods, with a B3LYP functional and the 6-31G(**) basis set. The calculations predict a gauche conformation of the Si(CH3)3 group with respect to the rest of the molecule, in agreement with the conformations found experimentally and theoretically for related molecules. The infrared spectra of the gas and liquid phases as well as the Raman spectrum of the liquid substance were obtained and interpreted on the basis of the calculated spectrum and the published data for related substances.Fil: Fernandez, Lis Eleonora. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Varetti, Eduardo Lelio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; ArgentinaElsevier Science2000-10info: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/11336/53245Fernandez, Lis Eleonora; Ben Altabef, Aída; Varetti, Eduardo Lelio; A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3; Elsevier Science; Journal of Molecular Structure; 553; 1-3; 10-2000; 255-2650022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/S0022-2860(00)00569-Xinfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S002228600000569Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:59:59Zoai:ri.conicet.gov.ar:11336/53245instacron: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:34982025-10-22 11:59:59.7CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3
title A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3
spellingShingle A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3
Fernandez, Lis Eleonora
Dft Calculations
Infrared
Raman
Trifluoromethanesulfonate
Trimethylsilyl
title_short A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3
title_full A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3
title_fullStr A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3
title_full_unstemmed A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3
title_sort A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3
dc.creator.none.fl_str_mv Fernandez, Lis Eleonora
Ben Altabef, Aída
Varetti, Eduardo Lelio
author Fernandez, Lis Eleonora
author_facet Fernandez, Lis Eleonora
Ben Altabef, Aída
Varetti, Eduardo Lelio
author_role author
author2 Ben Altabef, Aída
Varetti, Eduardo Lelio
author2_role author
author
dc.subject.none.fl_str_mv Dft Calculations
Infrared
Raman
Trifluoromethanesulfonate
Trimethylsilyl
topic Dft Calculations
Infrared
Raman
Trifluoromethanesulfonate
Trimethylsilyl
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 optimized structure and the wavenumbers of the normal modes of vibration were calculated for CF3SO2OSi(CH3)3 using density functional theory (DFT) methods, with a B3LYP functional and the 6-31G(**) basis set. The calculations predict a gauche conformation of the Si(CH3)3 group with respect to the rest of the molecule, in agreement with the conformations found experimentally and theoretically for related molecules. The infrared spectra of the gas and liquid phases as well as the Raman spectrum of the liquid substance were obtained and interpreted on the basis of the calculated spectrum and the published data for related substances.
Fil: Fernandez, Lis Eleonora. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Varetti, Eduardo Lelio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina
description The optimized structure and the wavenumbers of the normal modes of vibration were calculated for CF3SO2OSi(CH3)3 using density functional theory (DFT) methods, with a B3LYP functional and the 6-31G(**) basis set. The calculations predict a gauche conformation of the Si(CH3)3 group with respect to the rest of the molecule, in agreement with the conformations found experimentally and theoretically for related molecules. The infrared spectra of the gas and liquid phases as well as the Raman spectrum of the liquid substance were obtained and interpreted on the basis of the calculated spectrum and the published data for related substances.
publishDate 2000
dc.date.none.fl_str_mv 2000-10
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/11336/53245
Fernandez, Lis Eleonora; Ben Altabef, Aída; Varetti, Eduardo Lelio; A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3; Elsevier Science; Journal of Molecular Structure; 553; 1-3; 10-2000; 255-265
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/53245
identifier_str_mv Fernandez, Lis Eleonora; Ben Altabef, Aída; Varetti, Eduardo Lelio; A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3; Elsevier Science; Journal of Molecular Structure; 553; 1-3; 10-2000; 255-265
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/S0022-2860(00)00569-X
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S002228600000569X
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 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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score 12.982451

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