Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical...

Autores
Flores Antognini, Andrea; Robles, Norma Lis; Cutin, Edgardo Hugo; Oberhammer, Heinz
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Thiazyldifluoride imidosulfurdifluoride, Ntriple bondSF2single bondNdouble bondSF2, and thiazyldifluoride imidosulfuryldifluoride, Ntriple bondSF2single bondNdouble bondS(O)F2 were studied by vibrational spectroscopy (FT IR (gas) and Raman (liquid)) and by quantum chemical calculations (B3LYP and MP2 with 6-31G(d) and 6-311+G(2df) basis sets). Depending on the computational method two, three or four stable conformers are predicted for Ntriple bondSF2single bondNdouble bondSF2, whereas all methods predict the existence of four stable conformers for Ntriple bondSF2single bondNdouble bondS(O)F2. The most stable conformer of both compounds possesses cis–syn structure (cis configuration of the Ntriple bondSsingle bondNdouble bondS skeleton and syn orientation of the terminal SF2 and S(O)F2 groups relative to the Nsingle bondS single bond). The experimental vibrational spectra were assigned on the basis of reported data for analogous compounds and calculated wavenumbers for the most stable conformers. The NS triple, double and single bond lenghts are discussed and compared to such bonds in other compounds.
Fil: Flores Antognini, Andrea. 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: Robles, Norma Lis. 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: 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: Oberhammer, Heinz. Universität Tübingen; Alemania
Materia
INFRARED
RAMAN
SULFUR-NITROGEN
THEORETICAL
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acceso abierto
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https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
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CONICET Digital (CONICET)
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Consejo Nacional de Investigaciones Científicas y Técnicas
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oai:ri.conicet.gov.ar:11336/254442
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculationsFlores Antognini, AndreaRobles, Norma LisCutin, Edgardo HugoOberhammer, HeinzINFRAREDRAMANSULFUR-NITROGENTHEORETICALhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Thiazyldifluoride imidosulfurdifluoride, Ntriple bondSF2single bondNdouble bondSF2, and thiazyldifluoride imidosulfuryldifluoride, Ntriple bondSF2single bondNdouble bondS(O)F2 were studied by vibrational spectroscopy (FT IR (gas) and Raman (liquid)) and by quantum chemical calculations (B3LYP and MP2 with 6-31G(d) and 6-311+G(2df) basis sets). Depending on the computational method two, three or four stable conformers are predicted for Ntriple bondSF2single bondNdouble bondSF2, whereas all methods predict the existence of four stable conformers for Ntriple bondSF2single bondNdouble bondS(O)F2. The most stable conformer of both compounds possesses cis–syn structure (cis configuration of the Ntriple bondSsingle bondNdouble bondS skeleton and syn orientation of the terminal SF2 and S(O)F2 groups relative to the Nsingle bondS single bond). The experimental vibrational spectra were assigned on the basis of reported data for analogous compounds and calculated wavenumbers for the most stable conformers. The NS triple, double and single bond lenghts are discussed and compared to such bonds in other compounds.Fil: Flores Antognini, Andrea. 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: Robles, Norma Lis. 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: 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: Oberhammer, Heinz. Universität Tübingen; AlemaniaElsevier Science2010-07info: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/11336/254442Flores Antognini, Andrea; Robles, Norma Lis; Cutin, Edgardo Hugo; Oberhammer, Heinz; Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculations; Elsevier Science; Journal of Molecular Structure; 976; 1-3; 7-2010; 3-100022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286009005973info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2009.09.020info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-02-26T10:03:57Zoai:ri.conicet.gov.ar:11336/254442instacron: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:34982026-02-26 10:03:58.074CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculations
title Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculations
spellingShingle Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculations
Flores Antognini, Andrea
INFRARED
RAMAN
SULFUR-NITROGEN
THEORETICAL
title_short Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculations
title_full Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculations
title_fullStr Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculations
title_full_unstemmed Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculations
title_sort Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculations
dc.creator.none.fl_str_mv Flores Antognini, Andrea
Robles, Norma Lis
Cutin, Edgardo Hugo
Oberhammer, Heinz
author Flores Antognini, Andrea
author_facet Flores Antognini, Andrea
Robles, Norma Lis
Cutin, Edgardo Hugo
Oberhammer, Heinz
author_role author
author2 Robles, Norma Lis
Cutin, Edgardo Hugo
Oberhammer, Heinz
author2_role author
author
author
dc.subject.none.fl_str_mv INFRARED
RAMAN
SULFUR-NITROGEN
THEORETICAL
topic INFRARED
RAMAN
SULFUR-NITROGEN
THEORETICAL
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Thiazyldifluoride imidosulfurdifluoride, Ntriple bondSF2single bondNdouble bondSF2, and thiazyldifluoride imidosulfuryldifluoride, Ntriple bondSF2single bondNdouble bondS(O)F2 were studied by vibrational spectroscopy (FT IR (gas) and Raman (liquid)) and by quantum chemical calculations (B3LYP and MP2 with 6-31G(d) and 6-311+G(2df) basis sets). Depending on the computational method two, three or four stable conformers are predicted for Ntriple bondSF2single bondNdouble bondSF2, whereas all methods predict the existence of four stable conformers for Ntriple bondSF2single bondNdouble bondS(O)F2. The most stable conformer of both compounds possesses cis–syn structure (cis configuration of the Ntriple bondSsingle bondNdouble bondS skeleton and syn orientation of the terminal SF2 and S(O)F2 groups relative to the Nsingle bondS single bond). The experimental vibrational spectra were assigned on the basis of reported data for analogous compounds and calculated wavenumbers for the most stable conformers. The NS triple, double and single bond lenghts are discussed and compared to such bonds in other compounds.
Fil: Flores Antognini, Andrea. 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: Robles, Norma Lis. 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: 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: Oberhammer, Heinz. Universität Tübingen; Alemania
description Thiazyldifluoride imidosulfurdifluoride, Ntriple bondSF2single bondNdouble bondSF2, and thiazyldifluoride imidosulfuryldifluoride, Ntriple bondSF2single bondNdouble bondS(O)F2 were studied by vibrational spectroscopy (FT IR (gas) and Raman (liquid)) and by quantum chemical calculations (B3LYP and MP2 with 6-31G(d) and 6-311+G(2df) basis sets). Depending on the computational method two, three or four stable conformers are predicted for Ntriple bondSF2single bondNdouble bondSF2, whereas all methods predict the existence of four stable conformers for Ntriple bondSF2single bondNdouble bondS(O)F2. The most stable conformer of both compounds possesses cis–syn structure (cis configuration of the Ntriple bondSsingle bondNdouble bondS skeleton and syn orientation of the terminal SF2 and S(O)F2 groups relative to the Nsingle bondS single bond). The experimental vibrational spectra were assigned on the basis of reported data for analogous compounds and calculated wavenumbers for the most stable conformers. The NS triple, double and single bond lenghts are discussed and compared to such bonds in other compounds.
publishDate 2010
dc.date.none.fl_str_mv 2010-07
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/11336/254442
Flores Antognini, Andrea; Robles, Norma Lis; Cutin, Edgardo Hugo; Oberhammer, Heinz; Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculations; Elsevier Science; Journal of Molecular Structure; 976; 1-3; 7-2010; 3-10
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/254442
identifier_str_mv Flores Antognini, Andrea; Robles, Norma Lis; Cutin, Edgardo Hugo; Oberhammer, Heinz; Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculations; Elsevier Science; Journal of Molecular Structure; 976; 1-3; 7-2010; 3-10
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/url/http://www.sciencedirect.com/science/article/pii/S0022286009005973
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2009.09.020
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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score 13.176822

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