Kinetics and mechanism for the H-for-X exchange process in the H + C₆H₅X reactions: A computational study

Keyphrases

• Computational Study 100%
• Exchange Processes 100%
• Cyclohexadienyl 100%
• Methyl Radical 50%
• Vibrational Frequencies 50%
• Toluene 50%
• Density Functional Theory 50%
• Heat of Formation 50%
• H Atoms 50%
• Isodesmic Reactions 50%
• Benzene 50%
• Kinetic Data 50%
• Molecular Structure 50%
• Elementary Reaction 50%
• Rate Constant Calculation 50%
• Energetic Parameters 50%
• B3LYP/6-311++G(d,p) 50%
• Experimental Kinetics 50%

Chemistry

• Rate Constant 100%
• Vibrational Frequency 50%
• DFT-B3LYP Calculation 50%
• Energetics 50%
• Enthalpy of Formation 50%
• Density Functional Theory 50%
• Kinetics Type 50%
• Molecular Structure 50%
• Benzene 50%