Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties

Autores
Defonsi Lestard, Maria Eliana; Ramos, Laura Alejandra; Tuttolomondo, María Eugenia; Ulic, Sonia Elizabeth; Ben Altabef, Aida
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Bis (trifluoromethyl) sulfone, CF3SO2CF3, was obtained as a byproduct in the synthesis of CF3SO2SCF3. The compound was characterized by infrared and Raman spectroscopy as well quantum chemical calculations. Quantum mechanical calculations indicate the possible existence of two conformers symmetrically equivalent with C2 symmetry. The preference for the staggered form was studied using the total energy scheme and the natural bond orbital (NBO) partition scheme. Additionally, the total potential energy was deconvoluted using a six-fold decomposition in terms of a Fourier-tipe expansion, showing that the hyperconjugative effect was dominant in stabilizing the staggered conformer. Infrared and Raman spectra of CF3SO2CF3 were obtained. Harmonic vibrational wavenumbers and a scaled force field were calculated, leading to a final root mean-square deviation of 7,8 cm-1 when comparing experimental and calculated wavenumbers.
Fil: Defonsi Lestard, Maria Eliana. 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: Ramos, Laura Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Tuttolomondo, María Eugenia. 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: Ulic, Sonia Elizabeth. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Nacional de Luján. Departamento de Ciencias Básicas; Argentina
Fil: Ben Altabef, Aida. 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
Materia
Quantum chemical calculations
Internal rotational barrier
Fourier-type expansion
Natural bond orbital 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:11336/244843
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/244843
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational propertiesDefonsi Lestard, Maria ElianaRamos, Laura AlejandraTuttolomondo, María EugeniaUlic, Sonia ElizabethBen Altabef, AidaQuantum chemical calculationsInternal rotational barrierFourier-type expansionNatural bond orbital analysishttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Bis (trifluoromethyl) sulfone, CF3SO2CF3, was obtained as a byproduct in the synthesis of CF3SO2SCF3. The compound was characterized by infrared and Raman spectroscopy as well quantum chemical calculations. Quantum mechanical calculations indicate the possible existence of two conformers symmetrically equivalent with C2 symmetry. The preference for the staggered form was studied using the total energy scheme and the natural bond orbital (NBO) partition scheme. Additionally, the total potential energy was deconvoluted using a six-fold decomposition in terms of a Fourier-tipe expansion, showing that the hyperconjugative effect was dominant in stabilizing the staggered conformer. Infrared and Raman spectra of CF3SO2CF3 were obtained. Harmonic vibrational wavenumbers and a scaled force field were calculated, leading to a final root mean-square deviation of 7,8 cm-1 when comparing experimental and calculated wavenumbers.Fil: Defonsi Lestard, Maria Eliana. 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: Ramos, Laura Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Tuttolomondo, María Eugenia. 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: Ulic, Sonia Elizabeth. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Nacional de Luján. Departamento de Ciencias Básicas; ArgentinaFil: Ben Altabef, Aida. 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; ArgentinaPergamon-Elsevier Science Ltd2012-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/244843Defonsi Lestard, Maria Eliana; Ramos, Laura Alejandra; Tuttolomondo, María Eugenia; Ulic, Sonia Elizabeth; Ben Altabef, Aida; Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 96; 10-2012; 332-3391386-1425CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S1386142512005057info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2012.05.049info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:31:37Zoai:ri.conicet.gov.ar:11336/244843instacron: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 10:31:37.736CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties
title Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties
spellingShingle Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties
Defonsi Lestard, Maria Eliana
Quantum chemical calculations
Internal rotational barrier
Fourier-type expansion
Natural bond orbital analysis
title_short Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties
title_full Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties
title_fullStr Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties
title_full_unstemmed Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties
title_sort Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties
dc.creator.none.fl_str_mv Defonsi Lestard, Maria Eliana
Ramos, Laura Alejandra
Tuttolomondo, María Eugenia
Ulic, Sonia Elizabeth
Ben Altabef, Aida
author Defonsi Lestard, Maria Eliana
author_facet Defonsi Lestard, Maria Eliana
Ramos, Laura Alejandra
Tuttolomondo, María Eugenia
Ulic, Sonia Elizabeth
Ben Altabef, Aida
author_role author
author2 Ramos, Laura Alejandra
Tuttolomondo, María Eugenia
Ulic, Sonia Elizabeth
Ben Altabef, Aida
author2_role author
author
author
author
dc.subject.none.fl_str_mv Quantum chemical calculations
Internal rotational barrier
Fourier-type expansion
Natural bond orbital analysis
topic Quantum chemical calculations
Internal rotational barrier
Fourier-type expansion
Natural bond orbital 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 Bis (trifluoromethyl) sulfone, CF3SO2CF3, was obtained as a byproduct in the synthesis of CF3SO2SCF3. The compound was characterized by infrared and Raman spectroscopy as well quantum chemical calculations. Quantum mechanical calculations indicate the possible existence of two conformers symmetrically equivalent with C2 symmetry. The preference for the staggered form was studied using the total energy scheme and the natural bond orbital (NBO) partition scheme. Additionally, the total potential energy was deconvoluted using a six-fold decomposition in terms of a Fourier-tipe expansion, showing that the hyperconjugative effect was dominant in stabilizing the staggered conformer. Infrared and Raman spectra of CF3SO2CF3 were obtained. Harmonic vibrational wavenumbers and a scaled force field were calculated, leading to a final root mean-square deviation of 7,8 cm-1 when comparing experimental and calculated wavenumbers.
Fil: Defonsi Lestard, Maria Eliana. 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: Ramos, Laura Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Tuttolomondo, María Eugenia. 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: Ulic, Sonia Elizabeth. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Nacional de Luján. Departamento de Ciencias Básicas; Argentina
Fil: Ben Altabef, Aida. 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
description Bis (trifluoromethyl) sulfone, CF3SO2CF3, was obtained as a byproduct in the synthesis of CF3SO2SCF3. The compound was characterized by infrared and Raman spectroscopy as well quantum chemical calculations. Quantum mechanical calculations indicate the possible existence of two conformers symmetrically equivalent with C2 symmetry. The preference for the staggered form was studied using the total energy scheme and the natural bond orbital (NBO) partition scheme. Additionally, the total potential energy was deconvoluted using a six-fold decomposition in terms of a Fourier-tipe expansion, showing that the hyperconjugative effect was dominant in stabilizing the staggered conformer. Infrared and Raman spectra of CF3SO2CF3 were obtained. Harmonic vibrational wavenumbers and a scaled force field were calculated, leading to a final root mean-square deviation of 7,8 cm-1 when comparing experimental and calculated wavenumbers.
publishDate 2012
dc.date.none.fl_str_mv 2012-10
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/11336/244843
Defonsi Lestard, Maria Eliana; Ramos, Laura Alejandra; Tuttolomondo, María Eugenia; Ulic, Sonia Elizabeth; Ben Altabef, Aida; Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 96; 10-2012; 332-339
1386-1425
CONICET Digital
CONICET
url http://hdl.handle.net/11336/244843
identifier_str_mv Defonsi Lestard, Maria Eliana; Ramos, Laura Alejandra; Tuttolomondo, María Eugenia; Ulic, Sonia Elizabeth; Ben Altabef, Aida; Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 96; 10-2012; 332-339
1386-1425
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S1386142512005057
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2012.05.049
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
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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 13.070432

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