Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction

Keyphrases

• Catalytic Reaction 100%
• Proline 100%
• Quantum Chemistry 100%
• ReaxFF 100%
• Aldol Reaction 100%
• Iminium 100%
• Small Organic Molecules 50%
• Reactive Force Field 50%
• Molecular Dynamics Simulation 50%
• Popular 50%
• Density Functional Calculations 50%
• Chirality 50%
• Reaction Mechanism 50%
• Hydrogen Atom 50%
• Quantum Mechanics 50%
• Stereoselectivity 50%
• Quantum Mechanics Methods 50%
• Interpretation of Quantum Mechanics 50%
• Organic Chemists 50%
• Asymmetric Synthesis 50%
• Intramolecular Rearrangement 50%
• M06-2X 50%
• Iminium Intermediates 50%

Chemistry

• Quantum Theory 100%
• Enamine 100%
• Proline 100%
• Aldol Reaction 66%
• Organocatalysis 66%
• Organic Molecule 33%
• Hydrogen Atom 33%
• Chirality 33%
• Stereoselectivity 33%
• Asymmetric Synthesis 33%
• Density Functional Theory 33%
• Molecular Dynamics Simulation 33%