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Quantum chemical study of formation of CuII–YIII metallamacrocyclic complexes based on glycinehydroximate ligands

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Abstract

The process of solution-phase formation of the CuII–YIII 15-metallacrown-5 complexes bearing the glycinehydroximate ligands has been for the first time investigated by methods of quantum chemistry. The DFT modeling at the B3LYP/DGDZVP (PCM) level was carried out for mono-, bi-, and tri-nuclear copper(II) complexes and also for heteronuclear CuII–YIII derivatives as the metallamacrocycle precursors. The dependence of relative stability of these complexes on the CuII and YIII coordination surroundings and also on the mutual positions of ligands was found. The structural (variations of interatomic distances and valence angles), electronic (changes in the atomic charges and electron density), and thermodynamical (enthalpies and Gibbs free energies) regularities of 15-metallacrown-5 formation were revealed. The key role of YIII cation was established for the process of formation of the polynuclear metallamacrocyclic compound (15-metallacrown-5).

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Authors and Affiliations

  1. G. A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, 49 ul. Tropinina, 603950, Nizhny Novgorod, Russian Federation

    G. Yu. Zhigulin, G. S. Zabrodina, M. A. Katkova & S. Yu. Ketkov

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  1. G. Yu. Zhigulin
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  2. G. S. Zabrodina
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  3. M. A. Katkova
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  4. S. Yu. Ketkov
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Correspondence to S. Yu. Ketkov.

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Based on the materials of the XXVII International Chugaev Conference on the Coordination Chemistry (October 2–6, 2017; Nizhny Novgorod, Russia).

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1173–1181, July, 2018.

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Zhigulin, G.Y., Zabrodina, G.S., Katkova, M.A. et al. Quantum chemical study of formation of CuII–YIII metallamacrocyclic complexes based on glycinehydroximate ligands. Russ Chem Bull 67, 1173–1181 (2018). https://doi.org/10.1007/s11172-018-2198-0

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  • DOI: https://doi.org/10.1007/s11172-018-2198-0

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