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dc.contributor.author
Berrueta Martinez, Yanina
dc.contributor.author
Rodriguez Pirani, Lucas Sebastian
dc.contributor.author
Erben, Mauricio Federico
dc.contributor.author
Boese, Roland
dc.contributor.author
Reuter, Christian G.
dc.contributor.author
Vishnevskiy, Yury V.
dc.contributor.author
Mitzel, Norbert W.
dc.contributor.author
Della Védova, Carlos Omar
dc.date.available
2018-06-12T20:09:54Z
dc.date.issued
2016-05
dc.identifier.citation
Berrueta Martinez, Yanina; Rodriguez Pirani, Lucas Sebastian; Erben, Mauricio Federico; Boese, Roland; Reuter, Christian G.; et al.; Structures of Trichloromethyl Thiocyanate, CCl 3 SCN, in Gaseous and Crystalline State; Wiley VCH Verlag; Chemphyschem; 17; 10; 5-2016; 1463-1467
dc.identifier.issn
1439-4235
dc.identifier.uri
http://hdl.handle.net/11336/48426
dc.description.abstract
Trichloromethyl thiocyanate, CCl3SCN, was structurally studied in both the gas and crystal phases by means of gas electron diffraction (GED) and single-crystal X-ray diffraction (XRD), respectively. Both experimental studies and quantum chemical calculations indicate a staggered orientation of the CCl3 group relative to the SCN group. This conclusion is supported by the similarity of the C-SCN bond length to that of the anti-structure of CH2ClSCN (Berrueta Martínez et al. Phys. Chem. Chem. Phys. 2015, 17, 15805-15812). Bond lengths and angles are similar for gas and crystal CCl3SCN structures; however, the crystal structure presents different intermolecular interactions. These include halogen and chalcogen type interactions, the geometry of which was studied. Characteristic C-Y⋯N angles (Y=Cl or S) close to 180° provide evidence for typical σ-hole interactions along the halogen/chalcogen-carbon bond in N⋯Cl and N⋯S, intermolecular units. Crystallize the difference: The crystal and gas-phase structures of CCl3SCN are studied by X-ray and gas electron diffraction techniques. In both phases, the CCl3 group presents a staggered orientation relative to the SCN group. Different intermolecular interactions are detected in the solid phase, including halogen- and chalcogen-type interactions.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Wiley VCH Verlag
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Chalcogens
dc.subject
Conformation Analysis
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Density Functional Calculations
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Halogens
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Solid-State Structures
dc.subject.classification
Otras Ciencias Químicas
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Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Structures of Trichloromethyl Thiocyanate, CCl 3 SCN, in Gaseous and Crystalline State
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-06-12T13:33:31Z
dc.journal.volume
17
dc.journal.number
10
dc.journal.pagination
1463-1467
dc.journal.pais
Alemania
dc.journal.ciudad
Weinheim
dc.description.fil
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
dc.description.fil
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
dc.description.fil
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
dc.description.fil
Fil: Boese, Roland. Universität Duisburg Essen; Alemania
dc.description.fil
Fil: Reuter, Christian G.. Universität Bielefeld; Alemania
dc.description.fil
Fil: Vishnevskiy, Yury V.. Universität Bielefeld; Alemania
dc.description.fil
Fil: Mitzel, Norbert W.. Universität Bielefeld; Alemania
dc.description.fil
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
dc.journal.title
Chemphyschem
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1002/cphc.201600063
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201600063
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