Quantum chemical simulation of trans- and cis-isomers of bis-chelate azomethine complexes of Ni(II), Pd(II), and Pt(II) with the MN2Y2 (Y = O, S, Se) coordination core
| Autor: | Vladimir I. Minkin, Andrey G. Starikov, N. N. Kharabayev |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Steric effects
010405 organic chemistry Stereochemistry Ligand Chemistry 010402 general chemistry 01 natural sciences Quantum chemistry 0104 chemical sciences Inorganic Chemistry Metal Crystallography visual_art Materials Chemistry visual_art.visual_art_medium Molecule Chelation Density functional theory Physical and Theoretical Chemistry Cis–trans isomerism |
| Zdroj: | Journal of Structural Chemistry. 57:431-436 |
| ISSN: | 1573-8779 0022-4766 |
| DOI: | 10.1134/s0022476616030021 |
| Popis: | Within density functional theory the experimentally observed stereoeffects of the ligand environment in low-spin bis-chelates of Ni(II), Pd(II), and Pt(II) with aromatic azomethines is modeled. It is shown that complexes with the MN2O2 coordination core are characterized by the trans-configuration and in complexes with MN2S2 or MN2Se2 cores the stabilization of the cis-configuration occurs. The relationship is found between the composition of metal cycles and their conformation (an inflection along the donor atom line), the degree of steric hindrances in the cis-configuration due to the interligand interaction of R substituents at azomethine nitrogen atoms and the relative stability of cis- and trans-isomers of the complex. |
| Databáze: | OpenAIRE |
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