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Artículo

Dimers of Perhaloacetyl Cyanides: CClF2C(O)OC(CN)2CClF2 and CF3C(O)OC(CN) 2CF3. Preparation, Properties, and Spectroscopy

Ramos, Luis A.; Ulic, Sonia ElizabethIcon ; Romano, Rosana MarielIcon ; Beckers, Helmut; Willner, Helge; Ge, Maofa; Tong, Shengrui; Della Védova, Carlos OmarIcon
Fecha de publicación: 02/2014
Editorial: American Chemical Society
Revista: Journal of Physical Chemistry A
ISSN: 1089-5639
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Otras Ciencias Químicas

Resumen

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).
Palabras clave: Synthesis , Spectroscopic Properties , Quantum Chemical Calculations
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/24970
DOI: http://dx.doi.org//10.1021/jp4127732
URL: http://pubs.acs.org/doi/abs/10.1021/jp4127732
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Articulos(CEQUINOR)
Articulos de CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Citación
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
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