Structural Analysis of Perfluoropropanoyl Fluoride in the Gas, Liquid, and Solid Phases
- Berrueta Martinez, Yanina
- Reuter, Christian G.
- Vishnevskiy, Yury V.
- Bava, Yanina Belén
- Picone, Andrea Lorena
- Romano, Rosana Mariel
- Stammler, Hans-Georg
- Neumann, Beate
- Mitzel, Norbert W.
- Della Védova, Carlos Omar
DOIAbstract
The coexistence of two conformers in perfluoropropanoyl fluoride, CF3CF2C(O)F, differing in the CC?CF dihedral angle (gauche 85(10)% and anti 15(10)%), has been determined by means of gas-phase electron diffraction (GED). Quantum-chemical calculations performed at the MP2 and B3LYP approximations and cc-pVTZ basis sets reproduce the experimental values with confidence. By contrast, FTIR spectra give no clear evidence for the anti-conformer in the gas phase. Information on this less abundant but stable rotamer is obtained from matrix-isolation/FTIR spectroscopy and liquid Raman spectroscopy. In situ crystallization and single-crystal X-ray diffraction (XRD) data reveal the presence of solely the gauche-conformation in the solid state. A set ...
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