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Tetra-, Penta-, and Hexacoordinate Stereoisomers of the Bis(ligand) Complexes of Zn(II) and Cd(II) Based on (N,O,S(Se))-Tridentate Azomethines. A Quantum Chemical Study

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The molecular structures and relative energies of tetra-, penta-, and hexacoordinate stereoisomers of the Zn(II) and Cd(II) bis(ligand) complexes based on (N,O,Y (Y = S, Se))-tridentate azomethines (coordination nodes of the competing stereoisomers are MN2O2, MN2O2Y, and MN2O2Y2, respectively) are calculated by the density functional theory and nonempirical Hartree–Fock method. The simulation of the mechanism for the formation of the tetra-, penta-, and hexacoordinate stereoisomers with allowance for the subsequent stereoisomerization makes it possible to establish the preferable tetracoordination (as a pseudotetrahedron) for the zinc complexes and penta- or hexacoordination for the cadmium complex depending on the specific features of the ligand structure.

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The author is sincerely grateful to Academician of the Russian Academy of Sciences V.I. Minkin for fruitful consultations made in the course of this study.


This study was supported by the Ministry of Science and Higher Education of the Russian Federation in the framework of state assignment in the sphere of scientific activities (project no. 0852-2020-0019).

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Correspondence to N. N. Kharabayev.

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Translated by E. Yablonskaya

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Kharabayev, N.N. Tetra-, Penta-, and Hexacoordinate Stereoisomers of the Bis(ligand) Complexes of Zn(II) and Cd(II) Based on (N,O,S(Se))-Tridentate Azomethines. A Quantum Chemical Study. Russ J Coord Chem 47, 155–163 (2021).

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