Solvent stabilization of alkene epoxidation transition states within Ti-MFI: Interactions near and far from active sites

Keyphrases

• Active Sites 100%
• Transition State 100%
• Epoxidation 100%
• Alkene Epoxidation 100%
• Hydrogen Peroxide 66%
• Activation Enthalpy 66%
• Epoxides 66%
• Solvent Molecules 66%
• Solvation Shell 66%
• Reactive Species 66%
• MFI Zeolite 66%
• Adsorption Enthalpy 66%
• Defect Density 33%
• Turnover Rate 33%
• Hydrogen Bonds (H-bonds) 33%
• Cyclohexane 33%
• Hydrogen Bonding Interaction 33%
• Large Values 33%
• Extended Surfaces 33%
• Methanol 33%
• Non-monotonic Function 33%
• Reactive Intermediates 33%
• Energy Contribution 33%
• Liquid Methanol 33%
• Kinetic Barrier 33%
• Silanol Groups 33%
• Water Concentration 33%
• H2 Activation 33%
• Excess Free Energy 33%
• Density Increase 33%
• 1-hexene 33%
• Bulk Concentration 33%
• Activation Entropy 33%
• Spectating 33%
• H2 Formation 33%
• 10-Membered Ring 33%
• Solvation Environment 33%

Chemistry

• Alkene 100%
• Transition State 100%
• Epoxidation 100%
• Solvation 60%
• Hydrogen Peroxide 60%
• Hydrogen Bonding 40%
• Methanol 40%
• Activation Enthalpy 40%
• Epoxide 40%
• Adsorption Enthalpy 40%
• Gibbs Free Energy 20%
• Reactive Intermediate 20%
• Silanol 20%
• 1-Hexene 20%
• Activation Entropy 20%

Chemical Engineering

• Enthalpy 100%
• Olefin 100%
• Hydrogen Peroxide 75%
• Adsorption 50%
• Methanol 50%
• Gibbs Free Energy 25%