The structure of chloromethyl thiocyanate, CH 2 ClSCN, in gas and crystalline phases

Autores
Berrueta Martinez, Yanina; Rodriguez Pirani, Lucas Sebastian; Erben, Mauricio Federico; Reuter, C. G.; Vishnevskiy, Y. V.; Stammler, H. G.; Mitzel, N. W.; Della Védova, Carlos Omar
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The structural and conformational properties of chloromethyl thiocyanate, CH2ClSCN, were studied in the solid phase and in the gas phase using in situ low-temperature single-crystal X-ray diffraction experiments(XRD) and gas electron diffraction (GED), respectively. Depending on the mutual orientation of the Cl?C bond and the ?SCN group, two Conformations, gauche and anti, were found to coexist in the gas phase.The gauche conformer, with a dihedral angle j(ClC?SC) = 71.8(4)1, is the most stable form, with an abundance of 89(3)% at ambient temperature. High level quantum-chemical calculations at the CCSD(T)/cc-pVTZ level of approximation reproduce these experimental results. In the solid state only gauche conformers were found to be present. The crystal structure shows specific intermolecular interactions including chalcogen-type interactions. The experimental electron density distribution was determined by high-angle X-ray diffraction. The atoms in molecules (AIM) theory was applied to analyze the charge density topology for a better characterization of intermolecular interactions present in the crystal
Fil: Berrueta Martinez, Yanina. 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: Rodriguez Pirani, Lucas Sebastian. 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: Erben, Mauricio Federico. 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: Reuter, C. G.. Universitat Bielefeld; Alemania
Fil: Vishnevskiy, Y. V.. Universitat Bielefeld; Alemania
Fil: Stammler, H. G.. Universitat Bielefeld; Alemania
Fil: Mitzel, N. W.. Universitat Bielefeld; Alemania
Fil: Della Védova, Carlos Omar. 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
Materia
Gas Electron Diffraction
X Ray Diffraction
Thiocyanate
Structure
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:11336/48496
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/48496
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The structure of chloromethyl thiocyanate, CH 2 ClSCN, in gas and crystalline phasesBerrueta Martinez, YaninaRodriguez Pirani, Lucas SebastianErben, Mauricio FedericoReuter, C. G.Vishnevskiy, Y. V.Stammler, H. G.Mitzel, N. W.Della Védova, Carlos OmarGas Electron DiffractionX Ray DiffractionThiocyanateStructurehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The structural and conformational properties of chloromethyl thiocyanate, CH2ClSCN, were studied in the solid phase and in the gas phase using in situ low-temperature single-crystal X-ray diffraction experiments(XRD) and gas electron diffraction (GED), respectively. Depending on the mutual orientation of the Cl?C bond and the ?SCN group, two Conformations, gauche and anti, were found to coexist in the gas phase.The gauche conformer, with a dihedral angle j(ClC?SC) = 71.8(4)1, is the most stable form, with an abundance of 89(3)% at ambient temperature. High level quantum-chemical calculations at the CCSD(T)/cc-pVTZ level of approximation reproduce these experimental results. In the solid state only gauche conformers were found to be present. The crystal structure shows specific intermolecular interactions including chalcogen-type interactions. The experimental electron density distribution was determined by high-angle X-ray diffraction. The atoms in molecules (AIM) theory was applied to analyze the charge density topology for a better characterization of intermolecular interactions present in the crystalFil: Berrueta Martinez, Yanina. 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: Rodriguez Pirani, Lucas Sebastian. 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: Erben, Mauricio Federico. 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: Reuter, C. G.. Universitat Bielefeld; AlemaniaFil: Vishnevskiy, Y. V.. Universitat Bielefeld; AlemaniaFil: Stammler, H. G.. Universitat Bielefeld; AlemaniaFil: Mitzel, N. W.. Universitat Bielefeld; AlemaniaFil: Della Védova, Carlos Omar. 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"; ArgentinaRoyal Society of Chemistry2015-06info: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/11336/48496Berrueta Martinez, Yanina; Rodriguez Pirani, Lucas Sebastian; Erben, Mauricio Federico; Reuter, C. G.; Vishnevskiy, Y. V.; et al.; The structure of chloromethyl thiocyanate, CH 2 ClSCN, in gas and crystalline phases; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 17; 24; 6-2015; 15805-158121463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/C5CP01968Kinfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP01968Kinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:45:17Zoai:ri.conicet.gov.ar:11336/48496instacron: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 09:45:17.397CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The structure of chloromethyl thiocyanate, CH 2 ClSCN, in gas and crystalline phases
title The structure of chloromethyl thiocyanate, CH 2 ClSCN, in gas and crystalline phases
spellingShingle The structure of chloromethyl thiocyanate, CH 2 ClSCN, in gas and crystalline phases
Berrueta Martinez, Yanina
Gas Electron Diffraction
X Ray Diffraction
Thiocyanate
Structure
title_short The structure of chloromethyl thiocyanate, CH 2 ClSCN, in gas and crystalline phases
title_full The structure of chloromethyl thiocyanate, CH 2 ClSCN, in gas and crystalline phases
title_fullStr The structure of chloromethyl thiocyanate, CH 2 ClSCN, in gas and crystalline phases
title_full_unstemmed The structure of chloromethyl thiocyanate, CH 2 ClSCN, in gas and crystalline phases
title_sort The structure of chloromethyl thiocyanate, CH 2 ClSCN, in gas and crystalline phases
dc.creator.none.fl_str_mv Berrueta Martinez, Yanina
Rodriguez Pirani, Lucas Sebastian
Erben, Mauricio Federico
Reuter, C. G.
Vishnevskiy, Y. V.
Stammler, H. G.
Mitzel, N. W.
Della Védova, Carlos Omar
author Berrueta Martinez, Yanina
author_facet Berrueta Martinez, Yanina
Rodriguez Pirani, Lucas Sebastian
Erben, Mauricio Federico
Reuter, C. G.
Vishnevskiy, Y. V.
Stammler, H. G.
Mitzel, N. W.
Della Védova, Carlos Omar
author_role author
author2 Rodriguez Pirani, Lucas Sebastian
Erben, Mauricio Federico
Reuter, C. G.
Vishnevskiy, Y. V.
Stammler, H. G.
Mitzel, N. W.
Della Védova, Carlos Omar
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Gas Electron Diffraction
X Ray Diffraction
Thiocyanate
Structure
topic Gas Electron Diffraction
X Ray Diffraction
Thiocyanate
Structure
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 structural and conformational properties of chloromethyl thiocyanate, CH2ClSCN, were studied in the solid phase and in the gas phase using in situ low-temperature single-crystal X-ray diffraction experiments(XRD) and gas electron diffraction (GED), respectively. Depending on the mutual orientation of the Cl?C bond and the ?SCN group, two Conformations, gauche and anti, were found to coexist in the gas phase.The gauche conformer, with a dihedral angle j(ClC?SC) = 71.8(4)1, is the most stable form, with an abundance of 89(3)% at ambient temperature. High level quantum-chemical calculations at the CCSD(T)/cc-pVTZ level of approximation reproduce these experimental results. In the solid state only gauche conformers were found to be present. The crystal structure shows specific intermolecular interactions including chalcogen-type interactions. The experimental electron density distribution was determined by high-angle X-ray diffraction. The atoms in molecules (AIM) theory was applied to analyze the charge density topology for a better characterization of intermolecular interactions present in the crystal
Fil: Berrueta Martinez, Yanina. 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: Rodriguez Pirani, Lucas Sebastian. 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: Erben, Mauricio Federico. 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: Reuter, C. G.. Universitat Bielefeld; Alemania
Fil: Vishnevskiy, Y. V.. Universitat Bielefeld; Alemania
Fil: Stammler, H. G.. Universitat Bielefeld; Alemania
Fil: Mitzel, N. W.. Universitat Bielefeld; Alemania
Fil: Della Védova, Carlos Omar. 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
description The structural and conformational properties of chloromethyl thiocyanate, CH2ClSCN, were studied in the solid phase and in the gas phase using in situ low-temperature single-crystal X-ray diffraction experiments(XRD) and gas electron diffraction (GED), respectively. Depending on the mutual orientation of the Cl?C bond and the ?SCN group, two Conformations, gauche and anti, were found to coexist in the gas phase.The gauche conformer, with a dihedral angle j(ClC?SC) = 71.8(4)1, is the most stable form, with an abundance of 89(3)% at ambient temperature. High level quantum-chemical calculations at the CCSD(T)/cc-pVTZ level of approximation reproduce these experimental results. In the solid state only gauche conformers were found to be present. The crystal structure shows specific intermolecular interactions including chalcogen-type interactions. The experimental electron density distribution was determined by high-angle X-ray diffraction. The atoms in molecules (AIM) theory was applied to analyze the charge density topology for a better characterization of intermolecular interactions present in the crystal
publishDate 2015
dc.date.none.fl_str_mv 2015-06
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/11336/48496
Berrueta Martinez, Yanina; Rodriguez Pirani, Lucas Sebastian; Erben, Mauricio Federico; Reuter, C. G.; Vishnevskiy, Y. V.; et al.; The structure of chloromethyl thiocyanate, CH 2 ClSCN, in gas and crystalline phases; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 17; 24; 6-2015; 15805-15812
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/48496
identifier_str_mv Berrueta Martinez, Yanina; Rodriguez Pirani, Lucas Sebastian; Erben, Mauricio Federico; Reuter, C. G.; Vishnevskiy, Y. V.; et al.; The structure of chloromethyl thiocyanate, CH 2 ClSCN, in gas and crystalline phases; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 17; 24; 6-2015; 15805-15812
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/C5CP01968K
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP01968K
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 Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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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