MOLECULAR STRUCTURE OF TRIS(ACETYLACETONATE)IRON STUDIED BY GAS-PHASE ELECTRON DIFFRACTION AND DFT CALCULATIONS
Abstract
The molecular structure of tris(acetylacetonate)iron, Fe(O2C5H7)3, has been determined by synchronous gas-phase electron diffraction and mass spectrometric experiment along with quantum chemical calculations at the DFT/UB3LYP/cc-pVTZ theory level. The best agreement between theoretical and experimental intensity curves of scattered electrons was obtained for the high spin model with the symmetry D3 of molecule. The DFT calculations also resulted in high spin electronic state 6A1 of the molecule Fe(O2C5H7)3 as the ground one at the geometrical configuration of D3 symmetry.
Forcitation:
Petrova A.A., Tverdova N.V., Giricheva N.I. Girichev G.V. Molecular structure of tris(acetylacetonate)iron studied by gas-phase electron diffraction and DFT calculations. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2017. V. 60. N 3. P. 97-99.
References
Girichev G.V., Shlykov S.A., Petrova V.N., Subbotina N.Yu., Lapshina S.B., Danilova T.G. Apparatus and technique of a joint electron diffraction and mass spectrometric experiment and their application to the study of molecules of titanium trihalides. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 1988. V. 31. N 8. P. 46-51 (in Russian).
