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  1. No Access

    Article

    Transformation reactions of NO ligand in cationic nitrosyl iron complex [Fe(SC(NH2)2)2(NO)2]+ in aerobic aqueous solution: quantum chemical modeling and kinetic aspects

    A mechanism of the reaction between the cationic nitrosyl iron complex with thiourea ligands [Fe(SC(NH2)2)2(NO)2]+Cl− and molecular oxygen in aqueous solution is proposed. It was demonstrated that NO released as ...

    N. S. Emel’yanova, L. G. Gutsev, O. V. Pokidova… in Russian Chemical Bulletin (2024)

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    Article

    Nonempirical Modeling of Interactions of Fe2O2 and Fe2O4 Clusters with H2 and O2 Molecules

    Quantum-chemical calculations of the geometric and electronic structures of compounds formed by the interaction of Fe2O2 and Fe2O4 clusters with diatomic H2 and O2 molecules in the gas phase have been performed b...

    K. V. Bozhenko, A. N. Utenyshev, L. G. Gutsev… in Russian Journal of Inorganic Chemistry (2023)

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    Article

    Spin-Dependent Interactions of Fe2On Clusters with H2 and O2 Molecules

    The geometry and electronic structure of the Fe2O, Fe2O3, and Fe2O5 clusters and the products of their interaction with H2 and O2 in the gas phase have been calculated by the density functional theory method in t...

    K. V. Bozhenko, A. N. Utenyshev, L. G. Gutsev… in Russian Journal of Inorganic Chemistry (2022)

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    Article

    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

    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 optimiz...

    N. S. Emel’yanova, L. G. Gutsev, E. A. Zagainova, N. A. Sanina… in Russian Chemical Bulletin (2022)

  5. No Access

    Article

    Features of the decomposition of the nitrosyl iron complex with thiourea ligands under aerobic conditions: experiment and kinetic and quantum chemical modeling

    The reaction of oxygen with the nitrosyl iron complex [Fe(SC(NH2)2)2(NO)2]+ (complex 1) was studied. According to the results obtained, three main directions of transformation of complex 1 under aerobic condition...

    O. V. Pokidova, B. L. Psikha, N. S. Emel’yanova, L. G. Gutsev… in Russian Chemical Bulletin (2022)

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    Article

    Amazing example of the retention of an unusual domed structure of PdII 3,5-di(tert-butyl)-2-oxyazobenzene in the crystal and gas phase

    The structure of the newly synthesized palladium(ii) 3,5-di(tert-butyl)-2-oxyazobenzene, PdL2, was determined by X-ray diffraction. The metal chelate was found to adopt an unusual domed conformation, with the tra...

    V. V. Tkachev, K. V. Bozhenko, A. N. Utenyshev, S. M. Aldoshin… in Russian Chemical Bulletin (2021)