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<p>The review is concerned with specific features of the molecular and electronic structure as well as spectral characteristics of palladium carboxylate complexes Pd<sub>4</sub>(μ-L)<sub>4</sub>(μ-RCO<sub>2</sub>)<sub>4</sub> (R is an organic or organoelement substituent; L = CO, SR′, OOR′, CNR′, NO) having a planar rectangular metal core. The results of density functional quantum chemical calculations (including energy and vibrational frequency calculations) are analyzed. It was demonstrated that the most favorable arrangement of ligands around the metal core depends primarily on the nature of the ligand L, whereas the properties of the substituents R and R′ have little effect. The results of theoretical studies are consistent with experimental data.</p>

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Palladium carboxylate complexes with planar rectangular metal core: synthesis, structure, and results of quantum chemical calculations

  • 期刊论文

  • 发表日期：

    2025年9月1日

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  • O. N. Shishilov,
  • R. S. Shamsiev,
  • N. S. Akhmadullina,
  • E. S. Kon’kova,
  • V. A. Polyakova,
  • V. R. Flid

摘要

The review is concerned with specific features of the molecular and electronic structure as well as spectral characteristics of palladium carboxylate complexes Pd4(μ-L)4(μ-RCO2)4 (R is an organic or organoelement substituent; L = CO, SR′, OOR′, CNR′, NO) having a planar rectangular metal core. The results of density functional quantum chemical calculations (including energy and vibrational frequency calculations) are analyzed. It was demonstrated that the most favorable arrangement of ligands around the metal core depends primarily on the nature of the ligand L, whereas the properties of the substituents R and R′ have little effect. The results of theoretical studies are consistent with experimental data.