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
- 作者: Kharabayev N.N.1, Steglenko D.V.1, Minkin V.I.1
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隶属关系:
- Research Institute of Physical and Organic Chemistry, Southern Federal University
- 期: 卷 50, 编号 11 (2024)
- 页面: 799-806
- 栏目: 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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详细
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.
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作者简介
N. Kharabayev
Research Institute of Physical and Organic Chemistry, Southern Federal University
编辑信件的主要联系方式.
Email: nkharabaev@mail.ru
俄罗斯联邦, Rostov-on-Don
D. Steglenko
Research Institute of Physical and Organic Chemistry, Southern Federal University
Email: nkharabaev@mail.ru
俄罗斯联邦, Rostov-on-Don
V. Minkin
Research Institute of Physical and Organic Chemistry, Southern Federal University
Email: nkharabaev@mail.ru
俄罗斯联邦, Rostov-on-Don
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