On the catalytic effect of water in the intramolecular diels-alder reaction of quinone systems: A theoretical study

Keyphrases

• Electrophilicity 100%
• Transition State 100%
• Water Molecule 100%
• Catalytic Effect 100%
• Implicit Solvation 100%
• Quinones 100%
• Water Effect 100%
• Intramolecular Diels-Alder Reaction 100%
• Potential Energy Surface 50%
• Nucleophilicity 50%
• Conceptual Density Functional Theory 50%
• Density Functional Theory 50%
• Reactivity Indices 50%
• Electrophilicity Index 50%
• Nucleophilicity Index 50%
• Reinforced 50%
• Hydrogen Bonds (H-bonds) 50%
• Global-local 50%
• Activation Free Energy 50%
• Population Analysis 50%
• Explicit Solvation 50%
• B3LYP Functional 50%
• High Polarization 50%
• Hydrogen Bond Formation 50%
• Benzoquinone 50%
• NBO Method 50%
• M05-2X 50%
• Intramolecular Diels-Alder 50%

Chemistry

• Electrophilicity 100%
• Quinone 100%
• Diels-Alder Intramolecular Cycloaddition 100%
• Nucleophilicity 66%
• Density Functional Theory 66%
• Transition State 66%
• Hydrogen Bonding 66%
• Solvation 66%
• Potential Energy Surface 33%
• DFT-B3LYP Calculation 33%
• Free Energy of Activation 33%
• Benzoquinone 33%

Chemical Engineering

• Gibbs Free Energy 100%