Solvent influence on the presence of axial ligand coordination: A QMCF-MD study of the structural and dynamical properties of Pd(II) and Pd(II) tetra-ammine in aqueous solution
| Autor: | Thomas S. Hofer, Muhammad Saleh, Zulkifli Zam Zam |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Aqueous solution
Field (physics) biology Chemistry Ligand 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics biology.organism_classification 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Ion Solvent Molecular dynamics Solvation shell Materials Chemistry Physical chemistry Tetra Physical and Theoretical Chemistry 0210 nano-technology Spectroscopy |
| Zdroj: | Journal of Molecular Liquids. 323:114612 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2020.114612 |
| Popis: | The axial-ligand properties of [Pd(NH3)4]2+ and [Pt(NH3)4]2+ in aqueous solution have been assessed via quantum mechanical charge field molecular dynamics. Due to the similar distance between the axial ligands and the second solvation shell, an angular-radial distribution analysis has been performed. The result highlight how the character of the solvent influences the interaction between the axial ligands and ion and the respective influence on the experimentally observed ligand exchange rate constant of the first solvation shell. Even though both ions are often considered identical, the current results display key differences, which originate from the individual characteristics of the solvated complex structures. |
| Databáze: | OpenAIRE |
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