Investigation of the electronic structures of some differencies in Fe+3 complexes with DFT
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Abstract (EN)
In this study, DFT (Density Functional Theory) was used to determine how magnetic properties of some dinuclear 〖Fe〗^(+3) complexes can vary depending on the bond angle. The change in structural properties was directly analyzed by the UV-VIS spectrum. It was also analyzed by DFT that the magnetic orbitals would change with the change of bridge angles connecting the magnetic centers and thus a noticeable difference will be noticed in the UV-VIS spectrum. Since the analysis of magnetic interaction types with DFT is quite complicated, the calculations are limited to the UV-VIS spectrum.
Author
Berrin Atmaca
How to Cite
Berrin Atmaca (Master Thesis). Investigation of the electronic structures of some differencies in Fe+3 complexes with DFT, 2019, İnönü University.
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