Computational mechanistic study of Fe-catalyzed hydrogenation of esters to alcohols: Improving catalysis by accelerating precatalyst activation with a lewis base

Chemical Compounds

• Hemiacetal 95%
• Lewis Base 83%
• Hydrogenation 55%
• Methyl Salicylate 54%
• Catalysis 48%
• Ester 45%
• Alcohol 45%
• Catalyst Regeneration 27%
• Methyl Benzoate 26%
• Additive 25%
• Decomposition 24%
• Chemical Transformation 23%
• Density Functional Theory 23%
• Benzyl Alcohol 20%
• Steric Effect 18%
• Benzaldehyde 18%
• Hydride 15%
• Phenol 13%
• Adduct 13%
• Thermodynamics 11%
• Methanol 11%
• Reduction 8%
• Amount 8%
• Catalyst 7%
• Reaction Yield 7%

Engineering & Materials Science

• Catalysis 100%
• Hydrogenation 94%
• Esters 82%
• Alcohols 82%
• Chemical activation 67%
• Discrete Fourier transforms 41%
• Catalyst regeneration 29%
• Decomposition 27%
• Phenols 23%
• Hydrides 23%
• Methanol 19%
• Thermodynamics 16%
• Catalysts 15%