AI Article Synopsis
- The study investigated the hydrogen atom transfer (HAT) reactions between phenols and various radicals at a specific temperature, aiming to determine their H-donating and H-abstraction activities.
- The researchers calculated thermodynamic parameters and bond dissociation free energies using specific kinetic equations and methods to evaluate phenols' performance in HAT reactions.
- The article highlights the impact of molecular structure on the reactivity of phenols and creates a framework for developing new antioxidants based on these findings.
Article Abstract
The H-donating activity of phenol and the H-abstraction activity of phenol radicals have been extensively studied. In this article, the second-order rate constants of 25 hydrogen atom transfer (HAT) reactions between phenols and PINO and DPPH radicals in acetonitrile at 298 K were studied. Thermo-kinetic parameters Δ (XH) were obtained using a kinetic equation [Δ = Δ (XH) + Δ (Y)]. Bond dissociation free energies Δ (XH) were calculated by the iBonD HM method, whose details are available at https://pka.luoszgroup.com/bde_prediction. Intrinsic resistance energies Δ and Δ (X) were determined as Δ (XH) and Δ (XH) were available. Δ (XH), Δ , Δ (XH) and Δ (X) were used to assess the H-donating abilities of the studied phenols and the H-abstraction abilities of phenol radicals in thermodynamics, kinetics and actual HAT reactions. The effect of structures on these four parameters was discussed. The reliabilities of Δ (XH) and Δ (X) were examined. The difference between the method of determining Δ mentioned in this study and the dynamic nuclear magnetic method mentioned in the literature was studied. this study, not only Δ (XH), Δ , Δ (XH) and Δ (X) of phenols could be quantitatively evaluated, but also the structure-activity relationship of phenols is clearly demonstrated. Moreover, it lays the foundation for designing and synthesizing more antioxidants and radicals.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9869660 | PMC |
| http://dx.doi.org/10.1039/d2ra06877j | DOI Listing |
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