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• W2046796711 abstract "Quantum chemistry and transition state theory were used to study 10 different radical reactions of peroxy radicals abstracting the phenolic hydrogen of several antioxidants. The B3LYP functional with a 6-31G(d) basis set was used to characterize transition states with as many as 20 heavy atoms. The impact of quantum tunneling was investigated for a representative reaction, and it was shown that the Wigner correction provides a good approximation to more advanced semi-classical transmission coefficients. A kinetic correlation was developed that is suitable for use in kinetic modeling, allowing antioxidant chemistry to be included in large mechanistic models of hydrocarbon oxidation." @default.
• W2046796711 created "2016-06-24" @default.
• W2046796711 creator A5001203301 @default.
• W2046796711 creator A5054861635 @default.
• W2046796711 date "2007-09-01" @default.
• W2046796711 modified "2023-10-16" @default.
• W2046796711 title "Elucidation of structure–reactivity relationships in hindered phenols via quantum chemistry and transition state theory" @default.
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• W2046796711 doi "https://doi.org/10.1016/j.ces.2006.12.080" @default.
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