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Bis(trifluoromethyl)dicarbonate, CF3OC(O)OC(O)OCF3 |
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| Authors: | Plácido García Maximiliano Burgos Paci Thorsten Berends |
| Institution: | a Fachbereich C, Anorganische Chemie, Bergische Universität, Wuppertal. Gaussstr. 20, 42097 Wuppertal, Germany b INFIQC, Depto. de Físico Química, Facultad de Ciencias, Químicas Universidad Nacional de Córdoba, Ciudad Universitaria, 5000 Córdoba, Argentina c Fachbereich 3, Institut für Anorganische Chemie der Universität Dortmund, Otto-Hahn-Str. 6, 44221 Dortmund, Germany |
| Abstract: | The synthesis of the new compound, bis(trifluoromethyl)dicarbonate, CF3OC(O)OC(O)OCF3, is carried out by reduction of bis(trifluoromethyl)trioxidicarbonate with excess of CO at 0 °C. The product is characterized by IR, Raman, 13C and 19F NMR spectroscopy and its properties are compared with those of the other members of the series CF3OC(O)OxC(O)OCF3, x = 0-3. Single crystals are grown at −25 °C and the X-ray diffraction analysis shows the packing of syn-syn rotamers exhibiting C2 symmetry. DFT calculations predict this rotamer as the most stable one and also structural and vibrational data are predicted reasonably well. |
| Keywords: | Density functional calculations Photochemistry Radicals Vibrational spectroscopy X-ray diffraction |
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