| Autor: |
Chekh, A. S., Korochentsev, V. V., Vovna, V. I., Shurygin, A. V. |
| Předmět: |
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| Zdroj: |
Russian Chemical Bulletin; Jun2022, Vol. 71 Issue 6, p1209-1223, 15p |
| Abstrakt: |
The electronic structure of ZnII β-thioacetylacetonate complexes, such as ZnII complexes of thio-substituted acetylacetonate (Zn(Sacac)2) and its trifluoro-substituted analogs with aromatic substituents in the beta positions, Zn(tfSac)2, Zn(tfbzOEtSac)2, and Zn[tfbz(OMe)3Sac]2, was studied by HeI ultraviolet photoelectron spectroscopy (radiation with energy hv = 21.22 eV) and the quantum chemical methods OVGF (outer-valence Green's function approximation) and DFT (density functional theory). The band assignments were made for the UV spectra of these complexes. The second derivative spectra were obtained to increase the informativenes of the spectra and provide the unequivocal interpretation. In order to study the electronic effects caused by the replacement of CH3 by CF3 in Zn(Sacac)2, the electronic structures of Zn(Sacac)2 and Zn(Sbzac)2 were additionally calculated and analyzed. In Zn[tfbz(OMe)3Sac]2, the CH3O groups of 3,4,5-trimethoxybenzene are rotated in different directions with respect to the plane of the phenyl ring, which leads to significant changes in the electronic structure and the spectrum of the complex compared to Zn(tfbzOEtSac)2. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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