Mechanism of the Formation of  trans - and  cis -Isomers of the  bis  (chelate) Pd(II) and Pt(II) Complexes Based on (N,O(S, Se))-Bidentate Azomethines. А Quantum-Chemical Study

N. N. Kharabayev; Харабаев Н. Н.; D. V. Steglenko; Стегленко Д. В.; V. I. Minkin; Минкин В. И.

doi:10.31857/S0132344X24110059

Mechanism of the Formation of trans- and cis-Isomers of the bis (chelate) Pd(II) and Pt(II) Complexes Based on (N,O(S, Se))-Bidentate Azomethines. А Quantum-Chemical Study

Authors: Kharabayev N.N.¹, Steglenko D.V.¹, Minkin V.I.¹
Affiliations:
1. Research Institute of Physical and Organic Chemistry, Southern Federal University
Issue: Vol 50, No 11 (2024)
Pages: 799-806
Section: Articles
URL: https://journals.rcsi.science/0132-344X/article/view/273439
DOI: https://doi.org/10.31857/S0132344X24110059
EDN: https://elibrary.ru/LMQIXM
ID: 273439

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Abstract

The molecular structures and relative energies of trans- and cis-isomers of bis(chelate) complexes of Pd(II) and Pt(II) salicylal-, thiosalicylal-, and selenosalicylaldiiminates are calculated using the density functional theory. The role of the kinetic factor in the formation of the trans- and cis-isomers of the PdL₂ and PtL₂ complexes is studied in the framework of the model of the step-by-step formation of the bis(ligand) metal complexes ML₂ (M⁺⁺ + (L)^– → (ML)⁺, (ML)⁺ + (L)^–→ ML₂). The competition of the trans- and cis-isomers of the PdL₂ and PtL₂ bis(chelate) azomethine complexes with the coordination nodes MN₂O₂, MN₂S₂, and MN₂Se₂ is shown to be determined by both the energy preference of one of possible configurations and activation barriers of the isomerization of the products formed in the first step of the interaction of the initial reagents.

Keywords

quantum-chemical simulation, palladium and platinum bis(chelate) complexes, stereoisomerization, salicylaldiimine, thiosalicylaldiimine, selenosalicylaldiimine

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