Bonding Characteristics in Some Sustainable Water-Soluble Sulfonated PEPPSI–Pd–NHC Catalysts
Keywords:
Pd–NHC Complexes , Sustainable Catalysis , Density Functional Theory (DFT), Natural Bond Orbital Analysis (NBO)Abstract
A density functional theory (DFT) study was performed to investigate the structural and electronic properties of four sulfonated, water-soluble PEPPSI–Pd–NHC complexes (2a–2d). All complexes were fully optimized, followed by higher-level single-point calculations to obtain an accurate description of their electronic structures. Metal–ligand interaction energies were evaluated to assess the strength and stability of the Pd–NHC bonding. Natural Bond Orbital (NBO) and Energy Decomposition Analysis (EDA) were employed to analyze charge distribution, bonding characteristics, and the nature of Pd–ligand interactions. The results reveal that variations in the NHC ligands significantly influence the electronic environment of the Palladium center. Notably, the catalyst bearing a 2,6-diisopropylphenyl substituent exhibits the strongest metal–ligand interaction, in good agreement with its superior experimental performance
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