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dc.contributor.author
Ramos, Luis A.  
dc.contributor.author
Ulic, Sonia Elizabeth  
dc.contributor.author
Romano, Rosana Mariel  
dc.contributor.author
Beckers, Helmut  
dc.contributor.author
Willner, Helge  
dc.contributor.author
Ge, Maofa  
dc.contributor.author
Tong, Shengrui  
dc.contributor.author
Della Védova, Carlos Omar  
dc.date.available
2017-09-22T18:48:00Z  
dc.date.issued
2014-02  
dc.identifier.citation
Ramos, Luis A.; Ulic, Sonia Elizabeth; Romano, Rosana Mariel; Beckers, Helmut; Willner, Helge; et al.; Dimers of Perhaloacetyl Cyanides: CClF2C(O)OC(CN)2CClF2 and CF3C(O)OC(CN) 2CF3. Preparation, Properties, and Spectroscopy; American Chemical Society; Journal of Physical Chemistry A; 118; 9; 2-2014; 1721-1729  
dc.identifier.issn
1089-5639  
dc.identifier.uri
http://hdl.handle.net/11336/24970  
dc.description.abstract
The vapor of the new compound 1,1-dicyano-2-chloro-2,2-difluoroethyl chlorodi- fluoroacetate, CClF2C(O)OC(CN)2CClF2 and of the known 1,1-dicyano-2,2,2-trifluoroethyl trifluoroacetate, CF3C(O)OC(CN)2CF3, were investigated using vibrational spectroscopy tools. The existence of rotational isomerism was confirmed for CClF2C(O)OC(CN)2CClF2 when the matrix isolated compound was examined in combination with the computational results applying quantum chemical models. From the four conformers gauche-syn-gauche, gauche-syn-anti, syn-synanti, syn-syn-gauche (the used nomenclature is with respect to the ϕ(ClC−C(O)), ϕ((O)C-OC), and ϕ(OC−CCl) torsion angles, respectively) predicted for CClF2C(O)OC(CN)2CClF2 the first two forms can be evidenced using Ar-matrix IR spectroscopy, with the first one being the most abundant at room temperature. On the other side, the results obtained for CF3C(O)OC(CN)2CF3 reveals the existence of only one syn-syn-anti form. CClF2C(O)OC(CN)2CClF2 melts at −40 °C and its vapor pressure was fitted by the equation ln p = −4732.6 (1/T) + 10.75 (p [Atm], T [K]) in the range −20 to 20 °C. Its extrapolated boiling point is 167 °C. The first ionization potentials occur for CClF2C(O)OC(CN)2CClF2 and CF3C(O)OC(CN)2CF3 at 12.13 and 12.43 eV, respectively, and were attributed to the ejection of electrons formally located at the carbonylic oxygen lone-pair electrons (nO). The proposed interpretation of the photoelectron spectrum is consistent with related molecules reported previously, and also with the prediction of Outer Valence Green’s Functions (OVGF).  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Chemical Society  
dc.rights
info:eu-repo/semantics/restrictedAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Synthesis  
dc.subject
Spectroscopic Properties  
dc.subject
Quantum Chemical Calculations  
dc.subject.classification
Otras Ciencias Químicas  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Dimers of Perhaloacetyl Cyanides: CClF2C(O)OC(CN)2CClF2 and CF3C(O)OC(CN) 2CF3. Preparation, Properties, and Spectroscopy  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2017-09-18T14:30:46Z  
dc.journal.volume
118  
dc.journal.number
9  
dc.journal.pagination
1721-1729  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Washington  
dc.description.fil
Fil: Ramos, Luis A.. 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: 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: Romano, Rosana Mariel. 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: Beckers, Helmut. Bergische Universitat Wuppertal; Alemania  
dc.description.fil
Fil: Willner, Helge. Bergische Universitat Wuppertal; Alemania  
dc.description.fil
Fil: Ge, Maofa. Chinese Academy of Sciences; República de China  
dc.description.fil
Fil: Tong, Shengrui. Chinese Academy of Sciences; República de China  
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
Journal of Physical Chemistry A  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org//10.1021/jp4127732  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp4127732