Free-energy surfaces for liquid-phase reactions and their use to study the border between concerted and nonconcerted α, β-elimination reactions of esters and thioesters

Chemical Compounds

• Thioester 99%
• Surface Free Energy 96%
• Transition State 51%
• Ester 51%
• First Order Elimination 38%
• Carbanion 23%
• Quantum Chemistry 22%
• Gibbs Free Energy 15%
• Proton 13%
• Density Functional Theory 13%

Engineering & Materials Science

• Free energy 100%
• Esters 91%
• Liquids 55%
• Quantum chemistry 33%
• Density functional theory 31%
• Charge distribution 30%
• Reagents 25%
• Protons 25%
• Geometry 12%

Medicine & Life Sciences

• Esters 85%
• Density Functional Theory 48%
• Protons 28%