Active anionic zero-valent palladium catalysts: Characterization by density functional calculations

Keyphrases

• Density Functional Calculations 100%
• Catalyst Characterization 100%
• Palladium Catalyst 100%
• B3LYP 100%
• Zero-valent 100%
• Model Theory 50%
• Gas Phase 50%
• Catalytic Cycle 50%
• Geometric Features 50%
• Perturbation Theory 50%
• Clear Distinction 50%
• Linker 50%
• Palladium Complexes 50%
• Orbital Interaction 50%
• Complex Varieties 50%
• NMR Data 50%
• Interaction Model 50%
• Bond Dissociation Energy 50%
• Phenyl 50%
• Vinyl 50%
• IR Data 50%
• Bidentate Complex 50%
• Cross-coupling Reaction 50%
• Bidentate Ligands 50%
• Bonding Mechanism 50%
• Pd-catalyzed 50%
• Active Species 50%
• Heck Coupling 50%

Chemistry

• Palladium 100%
• DFT-B3LYP Calculation 100%
• Dissociation Energy 50%
• NMR Spectroscopy 50%
• k·p perturbation theory 50%
• Cross-Coupling Reaction 50%