Reactive MD Screening of Antioxidants for Substituent-Dependent Phenoxyl Radical Stability.

As illustrated in Figure , there is a positive trend between the rate constant and the diffusion coefficient, indicating that faster-diffusing radicals are statistically more likely to undergo a reaction, consistent with previous observations. , Since we modeled the reverse hydrogen transfer reaction, a higher rate constant indicates lower antioxidant radical stability and is therefore detrimental.

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Overall, the plot shows a decreasing trend: systems with higher H-bond probabilities have lower rate constants, whereas systems with lower H-bond probabilities have higher rate constants.

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