Gas phase structure and conformational properties of trifluoroacetic anhydride, CF3C(O)OC(O)CF3 |
| |
Authors: | Angelika Hermann |
| |
Affiliation: | Institut für Physikalische und Theoretische Chemie, Universität Tübingen, Auf der Morgenstelle 8, Tübingen 72076, Germany |
| |
Abstract: | The geometric structure of trifluoroacetic anhydride, CF3C(O)OC(O)CF3, has been studied by gas electron diffraction (GED) and quantum chemical calculations (MP2 and B3LYP with 6-31G* basis sets). The GED analysis results in a single conformer with synperiplanar orientation of the two CO bonds. This analysis, however, cannot discriminate between a planar equilibrium structure (C2v symmetry) with large amplitude torsional motions around the OC bonds and a nonplanar equilibrium structure (C2 symmetry) with a low barrier at the planar arrangement. An effective dihedral angle φ(COCO=18(4)° is obtained. Both quantum chemical methods predict a nonplanar equilibrium structure of C2 symmetry and φ(COCO)=16.5° and 13.9°, respectively. |
| |
Keywords: | Geometric structure Conformational properties Trifluoroacetic anhydride Gas electron diffraction Quantum chemical calculations |
本文献已被 ScienceDirect 等数据库收录! |
|