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Cobalt(ɪɪ) and nickel(ɪɪ) bis(chelate) complexes with (N, O, O)-tridentate azomethine ligands: a quantum chemical study of stereoisomers with hexa-, penta-, and tetracoordinate central atoms

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Abstract

The molecular structures and relative energies of stereoisomers of the Coɪɪ and Niɪɪ bis(chelate) complexes composed of hexa-, penta-, or tetracoordinate metal atoms and (N, O, O)-tridentate azomethine ligands and having the MN2O2O2, MN2O2O, and MN2O2 coordination sites, respectively, were obtained from the B3LYP (PBE0, TPSSh)/6-311++G(d,p)) density functional calculations. Simulation of the mechanism of formation of the complexes revealed the energy preferableness of the structures with hexacoordinate central atoms.

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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

    N. N. Kharabayev, A. G. Starikov & V. I. Minkin

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  1. N. N. Kharabayev
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  2. A. G. Starikov
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  3. V. I. Minkin
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Correspondence to N. N. Kharabayev.

Additional information

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 934–939, May, 2022.

This work was financially supported by the Ministry of Science and Higher Education of the Russian Federation within the framework of the State Assignment under Contract No. 0852-2020-0019.

No human or animal subjects were used in this research.

The authors declare no competing interests.

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Kharabayev, N.N., Starikov, A.G. & Minkin, V.I. Cobalt(ɪɪ) and nickel(ɪɪ) bis(chelate) complexes with (N, O, O)-tridentate azomethine ligands: a quantum chemical study of stereoisomers with hexa-, penta-, and tetracoordinate central atoms. Russ Chem Bull 71, 934–939 (2022). https://doi.org/10.1007/s11172-022-3493-3

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  • DOI: https://doi.org/10.1007/s11172-022-3493-3

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