Quantum-Chemical Simulation of Tetra-, Penta-, and Hexacoordinated Stereoisomers of Bis-Ligand Ni(II) Complexes based on Polydentate Heterocyclic Derivatives of Azomethines
- Authors: Kharabayev N.N.1
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Affiliations:
- Research Institute of Physical and Organic Chemistry
- Issue: Vol 88, No 8 (2018)
- Pages: 1663-1671
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222368
- DOI: https://doi.org/10.1134/S1070363218080182
- ID: 222368
Cite item
Abstract
Molecular structures and relative energies of tetra-, penta-, and hexacoordinated stereoisomers of bis-ligand Ni(II) complexes based on polydentate heterocyclic derivatives of azomethines [coordination nodes of isomers NiN2O2, NiN2O2Y, NiN2O2Y2 (Y = S, Se)] were calculated using density functional theory. Within the framework of the proposed quantum chemical model of the mechanism of formation of NiL2 complexes (taking into account the possibility of subsequent stereoisomerization) the most probable product of complex formation was found to be the isomer with pentacoordinated central metal atom and nonequivalent ligands, tridentate and bidentate.
About the authors
N. N. Kharabayev
Research Institute of Physical and Organic Chemistry
Author for correspondence.
Email: kharabayev@ipoc.sfedu.ru
Russian Federation, pr. Stachki 194/2, Rostov-on-Don, 344090