O₂ Activation and Catalytic Alcohol Oxidation by Re Complexes with Redox-Active Ligands: A DFT Study of Mechanism

Keyphrases

• Alcohol Oxidation 100%
• DFT Study 100%
• Redox-active Ligands 100%
• O2 Activation 100%
• Re Complex 100%
• Methanol 66%
• Alcohol 66%
• Bimetallic 66%
• Homolysis 66%
• Catecholate 66%
• Solvent Effect 33%
• Transition Metal Complexes 33%
• Metal Center 33%
• Metal Complexes 33%
• Catalytic Cycle 33%
• Ionic Character 33%
• Activation Barrier 33%
• Cis-trans Isomerization 33%
• Computational Study 33%
• Superoxo 33%
• Cooperative Mechanism 33%
• Computational Results 33%
• Peroxo 33%
• Reaction Barrier 33%
• Free Energy Barrier 33%
• Reaction Steps 33%
• Methanol Oxidation 33%
• Benzyl Alcohol Oxidation 33%
• Absolute Free Energy 33%
• Polar Solvents 33%
• Active Oxidants 33%

Chemistry

• Methanol 100%
• Density Functional Theory 100%
• Energy Barrier 33%
• Solvent Effect 33%
• Energetics 33%
• Buffer Solution 33%
• Reaction Step 33%
• Gibbs Free Energy 33%
• Polar Solvent 33%
• Benzyl Alcohol 33%
• Isomerization 33%
• Coordination Compound 33%

Biochemistry, Genetics and Molecular Biology

• Alpha Oxidation 100%
• Alcohol Oxidation 100%
• Solvent Effect 50%
• Energy Transfer 50%
• Isomerization 50%
• Gene Linkage 50%