التفاصيل البيبلوغرافية
| العنوان: |
Structural Analysis of Perfluoropropanoyl Fluoride in the Gas, Liquid, and Solid Phases |
| المؤلفون: |
Berrueta Martinez, Yanina, Reuter, Christian, Vishnevskiy, Yury, Bava, Yanina B., Lorena Picone, A., Romano, Rosana M., Stammler, Hans-Georg, Neumann, Beate, Mitzel, Norbert W., Della Vedova, Carlos O. |
| بيانات النشر: |
Amer Chemical Soc |
| سنة النشر: |
2016 |
| المجموعة: |
PUB - Publications at Bielefeld University |
| الوصف: |
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. ; 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. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
English |
| Relation: |
info:eu-repo/semantics/altIdentifier/issn/1089-5639; info:eu-repo/semantics/altIdentifier/wos/000374811400016; info:eu-repo/semantics/altIdentifier/pmid/27023801; https://pub.uni-bielefeld.de/record/2904104 |
| الاتاحة: |
https://pub.uni-bielefeld.de/record/2904104 |
| Rights: |
info:eu-repo/semantics/closedAccess |
| رقم الانضمام: |
edsbas.C98F41A7 |
| قاعدة البيانات: |
BASE |