Theoretical study of an undisclosed reaction class: Direct H-atom abstraction from allylic radicals bymolecular oxygen

Keyphrases

• Hydrogen Abstraction 100%
• Allyl Radical 100%
• Kinetic Solver 40%
• 2-Butene 40%
• Thermochemistry 40%
• Unsaturated Hydrocarbons 40%
• High Temperature 20%
• Molecular Oxygen 20%
• Methyl Groups 20%
• Group by 20%
• Ignition Delay 20%
• Rate Coefficients 20%
• Temperature Effect 20%
• Barrier Height 20%
• Statistical Thermodynamics 20%
• Speciation 20%
• Quantum Chemical Calculations 20%
• Ab Initio Methods 20%
• Reaction Rate Coefficient 20%
• Calculation Results 20%
• Transition State Theory 20%
• Intermediate Species 20%
• 1,3-Butadiene 20%
• Laminar Flame Speed 20%
• Hydrocarbon Oxidation 20%
• Rate Rules 20%
• Accurate Rate 20%
• Common Understanding 20%
• Kinetic Model Generation 20%
• Multi-well 20%
• Effective Combination 20%
• Rate Constant Prediction 20%

Chemistry

• Rate Constant 100%
• Reaction Class 100%
• Thermochemistry 50%
• Gaussian Distribution 50%
• Butene 50%
• Dioxygen 25%
• Methyl Group 25%
• Quantum Chemical Calculations 25%
• Transition State Theory 25%
• Laminar Flame 25%
• Flame Speed 25%
• Calculation Method 25%
• Chemical Kinetics Characteristics 25%
• Butadiene 25%