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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/53245
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:27:31Zoai: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:34982025-09-29 10:27:31.81CONICET 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 |
_version_ |
1844614277346885632 |
score |
13.070432 |