Spin Crossover in Trinuclear and Protonated Tetranuclear Iron(II) Complexes: DFT Modelling
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KLOKISHNER, Sophia I., REU, Oleg. Spin Crossover in Trinuclear and Protonated Tetranuclear Iron(II) Complexes: DFT Modelling. In: IFMBE Proceedings: . 5th International Conference on Nanotechnologies and Biomedical Engineering, Ed. 5, 3-5 noiembrie 2021, Chişinău. Chişinău: Pontos, 2022, Ediția 5, Vol.87, pp. 277-283. ISSN 16800737. DOI: https://doi.org/10.1007/978-3-030-92328-0_37
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IFMBE Proceedings
Ediția 5, Vol.87, 2022
Conferința "Conference on Nanotechnologies and Biomedical Engineering"
5, Chişinău, Moldova, 3-5 noiembrie 2021

Spin Crossover in Trinuclear and Protonated Tetranuclear Iron(II) Complexes: DFT Modelling

DOI: https://doi.org/10.1007/978-3-030-92328-0_37

Pag. 277-283

Klokishner Sophia I., Reu Oleg
 
Institute of Applied Physics
 
Proiecte:
 
Disponibil în IBN: 30 ianuarie 2022


Rezumat

In the present study the course of spin transformation in the linear trinuclear [Fe3(bntrz)6(tcnset)6] complex, exhibiting a complete one step transition at T = 318 K, and in the tetranuclear protonated [Fe4(H6L4)]6+ and [Fe4(H8L)]8+ complexes is examined with the aid of DFT single point energy calculations. The suggested approach allowed to explain the peculiarities of spin crossover observed in the [Fe3(bntrz)6(tcnset)6] compound. The DFT study of the energy pattern of the tetranuclear [Fe4(H8L)]8+ complex at low and high temperatures revealed, that upon deprotonation of the complex the number of the FeII ions participating in the spin crossover transformation is reduced from two FeII ions to one. 

Cuvinte-cheie
DFT calculations, Linear iron(II) trimer, Single point energy, Spin crossover, Tetranuclear iron(II) [2x2] grid