MOLECULAR STRUCTURE OF TRIS(ACETYLACETONATE)IRON STUDIED BY GAS-PHASE ELECTRON DIFFRACTION AND DFT CALCULATIONS

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.

Molecular structure and tautomers of [30]trithia-2,3,5,10,12,13,15,20,22,23,25,30-dodecaazahexaphyrin

The gas-phase molecular structure of the unsubstituted [30]trithia-2,3,5,10,12,13,15,20,22,23,25,30-dodecaazahexaphyrin (C30H15N15S3) has been studied by a synchronous gas electron diffraction and mass spectrometric experiment and density functional theory calculations using the B3LYP hybrid method and cc-pVTZ basis sets. The molecule has an equilibrium structure of D 3h symmetry with a planar macrocycle and the thiadiazole rings oriented in such a way that the sulfur atoms point outwards from the inner cavity. Tautomers of this compound have been studied by DFT computations.