Density Functional Theory Rate Calculation of Hydrogen Abstraction Reactions of N-Phenyl-α-naphthylamine Antioxidants
Quantum chemistry and transition state theory were used to investigate the hydrogen abstraction reaction of N-phenyl-α-naphthylamine with a series of alkylperoxy radicals. We correctly identify the transition state both in vacuum and under solvation before extracting a reaction rate constant using harmonic transition state theory. As expected, more polar solvents strongly reduce the rate constants. Our results compare favorably with the known experimental data and extend the database of reaction constants that can be used to simulate chemical kinetics for lubricant systems.
|Journal||Industrial and Engineering Chemistry Research|
Joly, J.-F. (Jean-François), & Miller, R. (2018). Density Functional Theory Rate Calculation of Hydrogen Abstraction Reactions of N-Phenyl-α-naphthylamine Antioxidants. Industrial and Engineering Chemistry Research, 57(3), 876–880. doi:10.1021/acs.iecr.7b04073