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dc.contributor.author
Ulic, Sonia Elizabeth
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dc.contributor.author
Kosma, Areti
dc.contributor.author
Leibold, Christiane
dc.contributor.author
Della Vedova, Carlos Omar
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dc.contributor.author
Willner, Helge
dc.contributor.author
Oberhammer, Heinz
dc.date.available
2023-01-31T14:32:47Z
dc.date.issued
2005-04
dc.identifier.citation
Ulic, Sonia Elizabeth; Kosma, Areti; Leibold, Christiane; Della Vedova, Carlos Omar; Willner, Helge; et al.; Trifluoromethanesulfenyl acetate, CF3S-OC(O)CH3, and trifluoromethanesulfenyl trifluoroacetate, CF3S-OC(O)CF3: Unexpected conformational properties; American Chemical Society; Journal of Physical Chemistry A; 109; 16; 4-2005; 3739-3744
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/186294
dc.description.abstract
Structural and conformational properties of two sulfenyl derivatives, trifluoromethanesulfenyl acetate, CF3S-OC(O)CH3 (1), and trifluoromethanesulfenyl trifluoroacetate, CF3S-OC(O)CF3 (2), were determined by gas electron diffraction, vibrational spectroscopy, in particular with IR (matrix) spectroscopy, which includes photochemical studies, and by quantum chemical calculations. Both compounds exist in the gas phase as a mixture of two conformera, with the prevailing component possessing a gauche structure around the S-O bond. The minor form, 15(5)% in 1 and 11(5)% in 2 according to IR(matrix) spectra, possesses an unexpected trans structure around the S-O bond. The C=O bond of the acetyl group is oriented syn with respect to the S-O bond in both conformers. UV-visible broad band irradiation of 1 and 2 isolated in inert gas matrixes causes various changes to occur. Conformational randomization clearly takes place in 2 with simultaneous formation of CF 3SCF3. For 1 the only reaction channel detected leads to the formation of CH3SCF3 with the consequent extrusion of CO2. Quantum chemical calculations (B3LYP/6-31G* and MP2 with 6-31G* and 6-311G(2df,pd) basis sets) confirm the existence of a stable trans conformer. The calculations reproduce the conformational properties for both compounds qualitatively correct with the exception of the B3LYP method for compound 2 which predicts the trans form to be prevailing, in contrast to the experiment.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Trifluoromethanesulfenyl
dc.subject.classification
Química Inorgánica y Nuclear
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Trifluoromethanesulfenyl acetate, CF3S-OC(O)CH3, and trifluoromethanesulfenyl trifluoroacetate, CF3S-OC(O)CF3: Unexpected conformational properties
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-12-03T19:56:32Z
dc.journal.volume
109
dc.journal.number
16
dc.journal.pagination
3739-3744
dc.journal.pais
Estados Unidos
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dc.description.fil
Fil: Ulic, Sonia Elizabeth. 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: Kosma, Areti. Eberhard Karls Universität Tübingen; Alemania
dc.description.fil
Fil: Leibold, Christiane. Eberhard Karls Universität Tübingen; Alemania
dc.description.fil
Fil: Della Vedova, 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.description.fil
Fil: Willner, Helge. Wuppertal Institut Für Klima, Umwelt, Energie Ggmbh.; Alemania
dc.description.fil
Fil: Oberhammer, Heinz. Eberhard Karls Universität Tübingen; Alemania
dc.journal.title
Journal of Physical Chemistry A
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp0443862
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp0443862
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