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Electronic structure and magnetic properties of pyridinophane complexes of iron with radical-bearing catecholates: a quantum chemical study

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Abstract

A computer simulation of the structure, energy characteristics, and magnetic properties of mononuclear iron(III) complexes with N, N’-substituted 2,11-diaza[3.3]-(2,6)pyridinophane bases and o-benzoquinone ligands containing nitroxyl and TEMPO radicals was carried out at the UTPSSh/6-311++G(d,p) level of the density functional theory. The dependence of the character of exchange interactions between paramagnetic centers on the nature of the radical group was revealed. It was found that the energy differences between the isomers of compounds studied are determined by the bulkiness of the alkyl substituent at nitrogen atoms of the tetra-azamacrocyclic ligands. Systems potentially capable of manifesting thermally initiated spin crossover were found.

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Authors and Affiliations

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

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

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  1. V. I. Minkin
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  2. A. A. Starikova
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  3. M. G. Chegerev
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  4. A. G. Starikov
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Correspondence to A. A. Starikova.

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Dedicated to Academician of the Russian Academy of Sciences V. N. Charushin on the occasion of his 70th birthday.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 811–817, May, 2021

This work was financially supported by the Russian Science Foundation (Project No. 19-73-00090).

This paper does not contain descriptions of studies on animals or humans.

The authors declare no competing interests.

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Minkin, V.I., Starikova, A.A., Chegerev, M.G. et al. Electronic structure and magnetic properties of pyridinophane complexes of iron with radical-bearing catecholates: a quantum chemical study. Russ Chem Bull 70, 811–817 (2021). https://doi.org/10.1007/s11172-021-3154-y

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  • DOI: https://doi.org/10.1007/s11172-021-3154-y

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