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 SM ISO690:2012KLOKISHNER, Sophia I., REU, Oleg. Spin Crossover in Trinuclear and Protonated Tetranuclear Iron(II) Complexes: DFT Modelling. In: Nanotechnologies and Biomedical Engineering, Ed. 5, 3-5 noiembrie 2021, Chişinău. Chişinău: Pontos, 2021, Ediția 5, p. 84. ISBN 978-9975-72-592-7. |
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| Nanotechnologies and Biomedical Engineering Ediția 5, 2021 |
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Conferința "Nanotechnologies and Biomedical Engineering" 5, Chişinău, Moldova, 3-5 noiembrie 2021 | ||||||
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| Pag. 84-84 | ||||||
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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=318K, 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. |
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