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Zueva EM, Ryabikh ER, Kuznetsov AM, et al. Spin crossover in tetranuclear cyanide-bridged iron(II) square complexes: a theoretical study. Inorg Chem. 2011;50(5):1905-13doi: 10.1021/ic102387x.
Zueva, E. M., Ryabikh, E. R., Kuznetsov, A. M., & Borshch, S. A. (2011). Spin crossover in tetranuclear cyanide-bridged iron(II) square complexes: a theoretical study. Inorganic chemistry, 50(5), 1905-13. https://doi.org/10.1021/ic102387x
Zueva, Ekaterina M, et al. "Spin crossover in tetranuclear cyanide-bridged iron(II) square complexes: a theoretical study." Inorganic chemistry vol. 50,5 (2011): 1905-13. doi: https://doi.org/10.1021/ic102387x
Zueva EM, Ryabikh ER, Kuznetsov AM, Borshch SA. Spin crossover in tetranuclear cyanide-bridged iron(II) square complexes: a theoretical study. Inorg Chem. 2011 Mar 07;50(5):1905-13. doi: 10.1021/ic102387x. Epub 2011 Jan 27. PMID: 21271699.
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Inorg Chem. 2011 Mar 07;50(5):1905-13. doi: 10.1021/ic102387x. Epub 2011 Jan 27.

Spin crossover in tetranuclear cyanide-bridged iron(II) square complexes: a theoretical study.

Inorganic chemistry

Ekaterina M Zueva, Elmira R Ryabikh, Andrey M Kuznetsov, Serguei A Borshch

Affiliations

  1. Department of Inorganic Chemistry, Kazan State Technological University, 68 K. Marx Street, 420015 Kazan, Russia. [email protected]

PMID: 21271699 DOI: 10.1021/ic102387x

Abstract

Spin crossover in a series of six cyanide-bridged iron(II) tetranuclear square complexes was analyzed using density functional theory (DFT) methods. As the spin crossover between the low-spin (LS) and high-spin (HS) states can occur only for two of four iron ions, we characterized energetically and structurally the [LS-LS], [HS-LS], and [HS-HS] spin-state isomers. For all studied complexes, the energy of the mixed [HS-LS] spin state does not deviate essentially from the halfway point between the energies of homogeneous spin states, thereby satisfying the conditions for an one-step transition between the [LS-LS] and [HS-HS]. This fact reflects the weak elastic coupling between the environments of transiting centers. The two-step spin transition observed in one complex can appear only due to the crystal packing effects. We also evaluated the strength of exchange coupling between the paramagnetic ions in the [HS-HS] state.

© 2011 American Chemical Society

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