Journal of Physical Chemistry A p. 2420 - 2430 (2016)
Update date:2022-08-16
Topics:
Berrueta Martínez, Yanina
Reuter, Christian G.
Vishnevskiy, Yury V.
Bava, Yanina B.
Picone, A. Lorena
Romano, Rosana M.
Stammler, Hans-Georg
Neumann, Beate
Mitzel, Norbert W.
Della Védova, Carlos O.
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 of intermolecular interactions including C=O?C=O, C-F?F-C, and F?C=O is detected. The nature of bonding and the relative stabilities of gauche- and anti-conformers are explored using natural bond orbitals.
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