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Spin Crossover [Fe(qsal)2]X (X = Cl, SCN, CF3SO3) Complexes: EPR and DFT Study

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Abstract

The compounds [Fe(qsal)2]X (X = Cl, SCN, CF3SO3) were synthesized and investigated by electron paramagnetic resonance (EPR). The dependence of the Fe(III) spin state on the type of counterion X and on the temperature was established. On the basis of the density functional calculations, the geometrical parameters of compounds in high- and low-spin states were optimized and the difference in their internal energies was calculated. A correlation between the experimental EPR data and the theoretically calculated energy difference between the high-spin and the low-spin states of the compounds with different anions was obtained.

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Acknowledgments

This work was financially supported by the Russian Foundation for Basic Research (RFBR grant 08-02-01348).

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Authors and Affiliations

  1. Zavoisky Physical-Technical Institute, Sibirsky tract, 10/7, Kazan, Russia

    T. A. Ivanova, I. V. Ovchinnikov & G. I. Ivanova

  2. Kazan State University, Kremlyovskaya st., 18, Kazan, Russia

    R. R. Garipov

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  1. T. A. Ivanova
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  2. I. V. Ovchinnikov
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  3. R. R. Garipov
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  4. G. I. Ivanova
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Correspondence to I. V. Ovchinnikov.

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Ivanova, T.A., Ovchinnikov, I.V., Garipov, R.R. et al. Spin Crossover [Fe(qsal)2]X (X = Cl, SCN, CF3SO3) Complexes: EPR and DFT Study. Appl Magn Reson 40, 1–10 (2011). https://doi.org/10.1007/s00723-010-0168-2

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  • DOI: https://doi.org/10.1007/s00723-010-0168-2

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