title: Structural Analysis of Perfluoropropanoyl Fluoride in the Gas, Liquid, and Solid Phases.
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 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.
authors.affiliation: CEQUINOR (UNLP-CONICET), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata , 47 esq. 115, 1900 La Plata, República Argentina.
authors.forename: Yanina
authors.initials: Y
authors.lastname: Berrueta Martínez
authors.affiliation: Lehrstuhl für Anorganische Chemie und Strukturchemie, Centre for Molecular Materials CM2, Bielefeld University , Universitätsstraße 25, 33615 Bielefeld, Germany.
authors.forename: Christian G
authors.initials: CG
authors.lastname: Reuter
authors.affiliation: Lehrstuhl für Anorganische Chemie und Strukturchemie, Centre for Molecular Materials CM2, Bielefeld University , Universitätsstraße 25, 33615 Bielefeld, Germany.
authors.forename: Yury V
authors.initials: YV
authors.lastname: Vishnevskiy
authors.affiliation: CEQUINOR (UNLP-CONICET), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata , 47 esq. 115, 1900 La Plata, República Argentina.
authors.forename: Yanina B
authors.initials: YB
authors.lastname: Bava
authors.affiliation: CEQUINOR (UNLP-CONICET), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata , 47 esq. 115, 1900 La Plata, República Argentina.
authors.forename: A Lorena
authors.initials: AL
authors.lastname: Picone
authors.affiliation: CEQUINOR (UNLP-CONICET), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata , 47 esq. 115, 1900 La Plata, República Argentina.
authors.forename: Rosana M
authors.initials: RM
authors.lastname: Romano
authors.affiliation: Lehrstuhl für Anorganische Chemie und Strukturchemie, Centre for Molecular Materials CM2, Bielefeld University , Universitätsstraße 25, 33615 Bielefeld, Germany.
authors.forename: Hans-Georg
authors.initials: HG
authors.lastname: Stammler
authors.affiliation: Lehrstuhl für Anorganische Chemie und Strukturchemie, Centre for Molecular Materials CM2, Bielefeld University , Universitätsstraße 25, 33615 Bielefeld, Germany.
authors.forename: Beate
authors.initials: B
authors.lastname: Neumann
authors.affiliation: Lehrstuhl für Anorganische Chemie und Strukturchemie, Centre for Molecular Materials CM2, Bielefeld University , Universitätsstraße 25, 33615 Bielefeld, Germany.
authors.forename: Norbert W
authors.initials: NW
authors.lastname: Mitzel
authors.affiliation: CEQUINOR (UNLP-CONICET), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata , 47 esq. 115, 1900 La Plata, República Argentina.
authors.forename: Carlos O
authors.initials: CO
authors.lastname: Della Védova