Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
