Gas and crystal structures of CCl<SUB>2</SUB>FSCN

Autores
Berrueta Martínez, Yanina; Rodríguez Pirani, Lucas Sebastián; Erben, Mauricio Federico; Boese, Roland; Reuter, Christian G.; Vishnevskiy, Yury V.; Mitzel, Norbert W.; Della Védova, Carlos Omar
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Dichlorofluoromethyl thiocyanate, CCl2FSCN, was structurally studied in the solid and in the gas phase by means of single-crystal X-ray (XRD) and gas electron diffraction (GED), respectively. In the gas phase the title molecule adopts two stable conformers, described by the FCeSC dihedral angle. The gaucheconformer (FC bond with respect to the SC bond) is more stable than the anti-conformer. In this work we present the first experimental evidence for the existence of the anti-CF2ClSCN form. In the solid state only the most stable gauche-conformer was found. Intermolecular interactions were detected in the crystal structure and analyzed. A structural comparison of the results with those of related species as CCl2FSCN, CCl3SCN and CH2ClSCN is presented.
Centro de Química Inorgánica
Materia
Química
Dichlorofluoromethyl thiocyanate
Gas electron diffraction
X-ray diffraction
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/120244
Acceder
id SEDICI_9a0669aed08c55261ec8b8723d3d419a
oai_identifier_str oai:sedici.unlp.edu.ar:10915/120244
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Gas and crystal structures of CCl<SUB>2</SUB>FSCNBerrueta Martínez, YaninaRodríguez Pirani, Lucas SebastiánErben, Mauricio FedericoBoese, RolandReuter, Christian G.Vishnevskiy, Yury V.Mitzel, Norbert W.Della Védova, Carlos OmarQuímicaDichlorofluoromethyl thiocyanateGas electron diffractionX-ray diffractionDichlorofluoromethyl thiocyanate, CCl2FSCN, was structurally studied in the solid and in the gas phase by means of single-crystal X-ray (XRD) and gas electron diffraction (GED), respectively. In the gas phase the title molecule adopts two stable conformers, described by the FCeSC dihedral angle. The gaucheconformer (FC bond with respect to the SC bond) is more stable than the anti-conformer. In this work we present the first experimental evidence for the existence of the anti-CF2ClSCN form. In the solid state only the most stable gauche-conformer was found. Intermolecular interactions were detected in the crystal structure and analyzed. A structural comparison of the results with those of related species as CCl2FSCN, CCl3SCN and CH2ClSCN is presented.Centro de Química Inorgánica2017info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf175-180http://sedici.unlp.edu.ar/handle/10915/120244enginfo:eu-repo/semantics/altIdentifier/issn/0022-2860info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2016.03.097info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:28:25Zoai:sedici.unlp.edu.ar:10915/120244Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:28:25.799SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Gas and crystal structures of CCl<SUB>2</SUB>FSCN
title Gas and crystal structures of CCl<SUB>2</SUB>FSCN
spellingShingle Gas and crystal structures of CCl<SUB>2</SUB>FSCN
Berrueta Martínez, Yanina
Química
Dichlorofluoromethyl thiocyanate
Gas electron diffraction
X-ray diffraction
title_short Gas and crystal structures of CCl<SUB>2</SUB>FSCN
title_full Gas and crystal structures of CCl<SUB>2</SUB>FSCN
title_fullStr Gas and crystal structures of CCl<SUB>2</SUB>FSCN
title_full_unstemmed Gas and crystal structures of CCl<SUB>2</SUB>FSCN
title_sort Gas and crystal structures of CCl<SUB>2</SUB>FSCN
dc.creator.none.fl_str_mv Berrueta Martínez, Yanina
Rodríguez Pirani, Lucas Sebastián
Erben, Mauricio Federico
Boese, Roland
Reuter, Christian G.
Vishnevskiy, Yury V.
Mitzel, Norbert W.
Della Védova, Carlos Omar
author Berrueta Martínez, Yanina
author_facet Berrueta Martínez, Yanina
Rodríguez Pirani, Lucas Sebastián
Erben, Mauricio Federico
Boese, Roland
Reuter, Christian G.
Vishnevskiy, Yury V.
Mitzel, Norbert W.
Della Védova, Carlos Omar
author_role author
author2 Rodríguez Pirani, Lucas Sebastián
Erben, Mauricio Federico
Boese, Roland
Reuter, Christian G.
Vishnevskiy, Yury V.
Mitzel, Norbert W.
Della Védova, Carlos Omar
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Química
Dichlorofluoromethyl thiocyanate
Gas electron diffraction
X-ray diffraction
topic Química
Dichlorofluoromethyl thiocyanate
Gas electron diffraction
X-ray diffraction
dc.description.none.fl_txt_mv Dichlorofluoromethyl thiocyanate, CCl2FSCN, was structurally studied in the solid and in the gas phase by means of single-crystal X-ray (XRD) and gas electron diffraction (GED), respectively. In the gas phase the title molecule adopts two stable conformers, described by the FCeSC dihedral angle. The gaucheconformer (FC bond with respect to the SC bond) is more stable than the anti-conformer. In this work we present the first experimental evidence for the existence of the anti-CF2ClSCN form. In the solid state only the most stable gauche-conformer was found. Intermolecular interactions were detected in the crystal structure and analyzed. A structural comparison of the results with those of related species as CCl2FSCN, CCl3SCN and CH2ClSCN is presented.
Centro de Química Inorgánica
description Dichlorofluoromethyl thiocyanate, CCl2FSCN, was structurally studied in the solid and in the gas phase by means of single-crystal X-ray (XRD) and gas electron diffraction (GED), respectively. In the gas phase the title molecule adopts two stable conformers, described by the FCeSC dihedral angle. The gaucheconformer (FC bond with respect to the SC bond) is more stable than the anti-conformer. In this work we present the first experimental evidence for the existence of the anti-CF2ClSCN form. In the solid state only the most stable gauche-conformer was found. Intermolecular interactions were detected in the crystal structure and analyzed. A structural comparison of the results with those of related species as CCl2FSCN, CCl3SCN and CH2ClSCN is presented.
publishDate 2017
dc.date.none.fl_str_mv 2017
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/120244
url http://sedici.unlp.edu.ar/handle/10915/120244
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0022-2860
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2016.03.097
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
dc.format.none.fl_str_mv application/pdf
175-180
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.070432

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