INVESTIGADORES
DELLA VEDOVA Carlos Omar
artículos
Título:
Structural Analysis of Perfluoropropanoyl Fluoride in the Gas, Liquid, and Solid Phases
Autor/es:
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.
Revista:
JOURNAL OF PHYSICAL CHEMISTRY A
Editorial:
AMER CHEMICAL SOC
Referencias:
Año: 2016 vol. 120 p. 2420 - 2430
ISSN:
1089-5639
Resumen:
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.