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

Abstract:

The vapor of the new compound 1,1-dicyano-2-chloro-2,2-difluoroethyl chlorodifluoroacetate, 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-syn-anti, 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) pbkp_redicted 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 …

Año de publicación:

2014

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Fuente:

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