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Computational modeling of spin crossover phenomenon in adducts of iron bis-chelates with o-diiminobenzoquinones

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Abstract

A density functional B3LYP*/6-311++G(d,p) quantum chemical study of the interaction of FeII complexes with o-diiminobenzoquinones showed that adduct formation is accompanied by oxidation of the metal ion and conversion of the redox-active ligand to the semiquinonate form. Variation of substituents at nitrogen atoms of the bis-chelate and diimine made it possible to reveal the spin-crossover complexes. The nature and strength of the exchange interactions between the unpaired electrons of paramagnetic centers of the adducts studied depend on the spin state of their isomers and on the type of the iron complex.

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Authors and Affiliations

  1. Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation

    A. Starikova, A. G. Starikov & V. I. Minkin

  2. Southern Scientific Center, Russian Academy of Sciences, 41 prosp. Chekhova, 344006, Rostov-on-Don, Russian Federation

    A. G. Starikov & V. I. Minkin

Authors
  1. A. Starikova
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  2. A. G. Starikov
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  3. V. I. Minkin
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Correspondence to A. Starikova.

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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1464—1472, June, 2016.

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Starikova, A., Starikov, A.G. & Minkin, V.I. Computational modeling of spin crossover phenomenon in adducts of iron bis-chelates with o-diiminobenzoquinones. Russ Chem Bull 65, 1464–1472 (2016). https://doi.org/10.1007/s11172-016-1473-1

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  • DOI: https://doi.org/10.1007/s11172-016-1473-1

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