Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2

Autores
Robles, Norma Lis; Cutin, Edgardo Hugo; Heinz Oberhammer
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The geometric structure and conformational properties of gaseous ((fluoroformyl)imido) sulfuryl difluoride, FC(O)N{double bond, short}S(O)F2, was investigated by gas electron diffraction (GED) and quantum chemical methods (MP2 and B3LYP with 6-31G(d) and 6-311+G(2df) basis sets). In combination with earlier reported infrared spectra, the GED study results in a mixture of at least three conformers, 71(10)% syn(N{double bond, short}S)-syn(N-C), 14(8)% anti(N{double bond, short}S)-syn(N-C) and 15(5)% syn(N{double bond, short}S)-anti(N-C). Syn(N{double bond, short}S) or anti(N{double bond, short}S) implies synperiplanar or anticlinal orientation of the FC(O) group with respect to the SF2 bisector and syn(N-C) or anti(N-C) implies synperiplanar or antiperiplanar orientation of the C{double bond, short}O bond with respect to the N{double bond, short}S bond. The anti(N{double bond, short}S)-anti(N-C) conformer has not been observed, but a small amount (<5%) cannot be excluded. These conformational properties are well reproduced by quantum chemical calculations with small basis sets and the geometric parameters are reproduced satisfactorily with large basis sets.
Fil: Robles, Norma Lis. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina. 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. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Heinz Oberhammer. Universität Tübingen; Alemania
Materia
((FLUOROFORMYL)IMIDO)SULFURYL DIFLUORIDE
CONFORMATIONAL PROPERTIES
GAS ELECTRON DIFFRACTION
GAS PHASE STRUCTURE
QUANTUM CHEMICAL CALCULATIONS
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:11336/99516
Acceder
id CONICETDig_5289a1cf15b1e95701a6674a7a37f34c
oai_identifier_str oai:ri.conicet.gov.ar:11336/99516
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2Robles, Norma LisCutin, Edgardo HugoHeinz Oberhammer((FLUOROFORMYL)IMIDO)SULFURYL DIFLUORIDECONFORMATIONAL PROPERTIESGAS ELECTRON DIFFRACTIONGAS PHASE STRUCTUREQUANTUM CHEMICAL CALCULATIONShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The geometric structure and conformational properties of gaseous ((fluoroformyl)imido) sulfuryl difluoride, FC(O)N{double bond, short}S(O)F2, was investigated by gas electron diffraction (GED) and quantum chemical methods (MP2 and B3LYP with 6-31G(d) and 6-311+G(2df) basis sets). In combination with earlier reported infrared spectra, the GED study results in a mixture of at least three conformers, 71(10)% syn(N{double bond, short}S)-syn(N-C), 14(8)% anti(N{double bond, short}S)-syn(N-C) and 15(5)% syn(N{double bond, short}S)-anti(N-C). Syn(N{double bond, short}S) or anti(N{double bond, short}S) implies synperiplanar or anticlinal orientation of the FC(O) group with respect to the SF2 bisector and syn(N-C) or anti(N-C) implies synperiplanar or antiperiplanar orientation of the C{double bond, short}O bond with respect to the N{double bond, short}S bond. The anti(N{double bond, short}S)-anti(N-C) conformer has not been observed, but a small amount (<5%) cannot be excluded. These conformational properties are well reproduced by quantum chemical calculations with small basis sets and the geometric parameters are reproduced satisfactorily with large basis sets.Fil: Robles, Norma Lis. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina. 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; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaFil: Heinz Oberhammer. Universität Tübingen; AlemaniaElsevier Science2006-05info: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/11336/99516Robles, Norma Lis; Cutin, Edgardo Hugo; Heinz Oberhammer; Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2; Elsevier Science; Journal of Molecular Structure; 789; 1-3; 5-2006; 152-1560022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2005.12.028info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286006000329info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:41:14Zoai:ri.conicet.gov.ar:11336/99516instacron: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:34982025-11-12 09:41:14.632CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2
title Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2
spellingShingle Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2
Robles, Norma Lis
((FLUOROFORMYL)IMIDO)SULFURYL DIFLUORIDE
CONFORMATIONAL PROPERTIES
GAS ELECTRON DIFFRACTION
GAS PHASE STRUCTURE
QUANTUM CHEMICAL CALCULATIONS
title_short Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2
title_full Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2
title_fullStr Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2
title_full_unstemmed Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2
title_sort Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2
dc.creator.none.fl_str_mv Robles, Norma Lis
Cutin, Edgardo Hugo
Heinz Oberhammer
author Robles, Norma Lis
author_facet Robles, Norma Lis
Cutin, Edgardo Hugo
Heinz Oberhammer
author_role author
author2 Cutin, Edgardo Hugo
Heinz Oberhammer
author2_role author
author
dc.subject.none.fl_str_mv ((FLUOROFORMYL)IMIDO)SULFURYL DIFLUORIDE
CONFORMATIONAL PROPERTIES
GAS ELECTRON DIFFRACTION
GAS PHASE STRUCTURE
QUANTUM CHEMICAL CALCULATIONS
topic ((FLUOROFORMYL)IMIDO)SULFURYL DIFLUORIDE
CONFORMATIONAL PROPERTIES
GAS ELECTRON DIFFRACTION
GAS PHASE STRUCTURE
QUANTUM CHEMICAL CALCULATIONS
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 geometric structure and conformational properties of gaseous ((fluoroformyl)imido) sulfuryl difluoride, FC(O)N{double bond, short}S(O)F2, was investigated by gas electron diffraction (GED) and quantum chemical methods (MP2 and B3LYP with 6-31G(d) and 6-311+G(2df) basis sets). In combination with earlier reported infrared spectra, the GED study results in a mixture of at least three conformers, 71(10)% syn(N{double bond, short}S)-syn(N-C), 14(8)% anti(N{double bond, short}S)-syn(N-C) and 15(5)% syn(N{double bond, short}S)-anti(N-C). Syn(N{double bond, short}S) or anti(N{double bond, short}S) implies synperiplanar or anticlinal orientation of the FC(O) group with respect to the SF2 bisector and syn(N-C) or anti(N-C) implies synperiplanar or antiperiplanar orientation of the C{double bond, short}O bond with respect to the N{double bond, short}S bond. The anti(N{double bond, short}S)-anti(N-C) conformer has not been observed, but a small amount (<5%) cannot be excluded. These conformational properties are well reproduced by quantum chemical calculations with small basis sets and the geometric parameters are reproduced satisfactorily with large basis sets.
Fil: Robles, Norma Lis. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina. 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. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Heinz Oberhammer. Universität Tübingen; Alemania
description The geometric structure and conformational properties of gaseous ((fluoroformyl)imido) sulfuryl difluoride, FC(O)N{double bond, short}S(O)F2, was investigated by gas electron diffraction (GED) and quantum chemical methods (MP2 and B3LYP with 6-31G(d) and 6-311+G(2df) basis sets). In combination with earlier reported infrared spectra, the GED study results in a mixture of at least three conformers, 71(10)% syn(N{double bond, short}S)-syn(N-C), 14(8)% anti(N{double bond, short}S)-syn(N-C) and 15(5)% syn(N{double bond, short}S)-anti(N-C). Syn(N{double bond, short}S) or anti(N{double bond, short}S) implies synperiplanar or anticlinal orientation of the FC(O) group with respect to the SF2 bisector and syn(N-C) or anti(N-C) implies synperiplanar or antiperiplanar orientation of the C{double bond, short}O bond with respect to the N{double bond, short}S bond. The anti(N{double bond, short}S)-anti(N-C) conformer has not been observed, but a small amount (<5%) cannot be excluded. These conformational properties are well reproduced by quantum chemical calculations with small basis sets and the geometric parameters are reproduced satisfactorily with large basis sets.
publishDate 2006
dc.date.none.fl_str_mv 2006-05
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/11336/99516
Robles, Norma Lis; Cutin, Edgardo Hugo; Heinz Oberhammer; Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2; Elsevier Science; Journal of Molecular Structure; 789; 1-3; 5-2006; 152-156
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/99516
identifier_str_mv Robles, Norma Lis; Cutin, Edgardo Hugo; Heinz Oberhammer; Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2; Elsevier Science; Journal of Molecular Structure; 789; 1-3; 5-2006; 152-156
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.2005.12.028
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286006000329
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 13.142177

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