Structural Analysis of Perfluoropropanoyl Fluoride in the Gas, Liquid, and Solid Phases

Berrueta Martinez Y, Reuter C, Vishnevskiy Y, Bava YB, Lorena Picone A, Romano RM, Stammler H-G, Neumann B, Mitzel NW, Della Vedova CO (2016)
JOURNAL OF PHYSICAL CHEMISTRY A 120(15): 2420-2430.

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Abstract
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 Xray diffraction (XRD) data reveal the presence of solely the gauche-conformation in the solid state. A set of intermolecular interactions including C=O center dot center dot center dot C=O, C-F center dot center dot center dot F-C, and F center dot center dot center dot 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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Berrueta Martinez Y, Reuter C, Vishnevskiy Y, et al. Structural Analysis of Perfluoropropanoyl Fluoride in the Gas, Liquid, and Solid Phases. JOURNAL OF PHYSICAL CHEMISTRY A. 2016;120(15):2420-2430.
Berrueta Martinez, Y., Reuter, C., Vishnevskiy, Y., Bava, Y. B., Lorena Picone, A., Romano, R. M., Stammler, H. - G., et al. (2016). Structural Analysis of Perfluoropropanoyl Fluoride in the Gas, Liquid, and Solid Phases. JOURNAL OF PHYSICAL CHEMISTRY A, 120(15), 2420-2430.
Berrueta Martinez, Y., Reuter, C., Vishnevskiy, Y., Bava, Y. B., Lorena Picone, A., Romano, R. M., Stammler, H. - G., Neumann, B., Mitzel, N. W., and Della Vedova, C. O. (2016). Structural Analysis of Perfluoropropanoyl Fluoride in the Gas, Liquid, and Solid Phases. JOURNAL OF PHYSICAL CHEMISTRY A 120, 2420-2430.
Berrueta Martinez, Y., et al., 2016. Structural Analysis of Perfluoropropanoyl Fluoride in the Gas, Liquid, and Solid Phases. JOURNAL OF PHYSICAL CHEMISTRY A, 120(15), p 2420-2430.
Y. Berrueta Martinez, et al., “Structural Analysis of Perfluoropropanoyl Fluoride in the Gas, Liquid, and Solid Phases”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 120, 2016, pp. 2420-2430.
Berrueta Martinez, Y., Reuter, C., Vishnevskiy, Y., Bava, Y.B., Lorena Picone, A., Romano, R.M., Stammler, H.-G., Neumann, B., Mitzel, N.W., Della Vedova, C.O.: Structural Analysis of Perfluoropropanoyl Fluoride in the Gas, Liquid, and Solid Phases. JOURNAL OF PHYSICAL CHEMISTRY A. 120, 2420-2430 (2016).
Berrueta Martinez, Yanina, Reuter, Christian, Vishnevskiy, Yury, Bava, Yanina B., Lorena Picone, A., Romano, Rosana M., Stammler, Hans-Georg, Neumann, Beate, Mitzel, Norbert W., and Della Vedova, Carlos O. “Structural Analysis of Perfluoropropanoyl Fluoride in the Gas, Liquid, and Solid Phases”. JOURNAL OF PHYSICAL CHEMISTRY A 120.15 (2016): 2420-2430.
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