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Influence of alkyl substituents in cations of mononuclear dinitrosyliron complexes containing thiourea ligands on the mechanism of the reaction with molecular oxygen: a quantum chemical study

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Abstract

Mechanisms of reactions between cations of mononuclear dinitrosyliron complexes (DNIC) bearing alkyl-substituted thiourea ligands and molecular oxygen were studied by the density functional theory. The optimized geometries of the initial, final, intermediate, and transition states were obtained and the energy profiles of the reactions were plotted. It was shown that in some cases the alkyl substituents introduced into the thiourea ligands significantly influence the mechanism of the reaction with molecular oxygen.

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Authors and Affiliations

  1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova, Chernogolovka, 142432, Moscow Region, Russian Federation

    N. S. Emel’yanova, L. G. Gutsev, E. A. Zagainova, N. A. Sanina & S. M. Aldoshin

Authors
  1. N. S. Emel’yanova
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  2. L. G. Gutsev
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  3. E. A. Zagainova
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  4. N. A. Sanina
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  5. S. M. Aldoshin
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Corresponding author

Correspondence to N. S. Emel’yanova.

Additional information

This work was carried within the framework of the State Assignment under Contracts No. AAAA-A19-119071890015-6 and AAAA-A19-119111390022-2.

No human or animal subjects were used in this research.

The authors declare no competing interests.

Published in Russian in Izyestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1870–1877, September, 2022.

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Emel’yanova, N.S., Gutsev, L.G., Zagainova, E.A. et al. Influence of alkyl substituents in cations of mononuclear dinitrosyliron complexes containing thiourea ligands on the mechanism of the reaction with molecular oxygen: a quantum chemical study. Russ Chem Bull 71, 1870–1877 (2022). https://doi.org/10.1007/s11172-022-3604-1

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  • DOI: https://doi.org/10.1007/s11172-022-3604-1

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