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• W2074169958 abstract "Antioxidants are well-known for their beneficial effects on human health. Their capacity to scavenge free radicals mainly depends on their capacity to transfer H atoms to free radicals (R•), and indirectly to labile H-atoms of the R•-parent molecule (RH). The aim of this study was to select an accurate method to estimate bond dissociation enthalpies (BDEs) of ROOH, LOOH and DPPHH. ROO• and LOO• are radicals involved in lipid peroxidation and DPPH is a free radical used to measure antioxidant activities. BDE(ROOH) was systematically calculated with more than 20 different methods (HF, post-HF and DFT). This methodology was performed on three ROOH prototypes (HOOH, CH3OOH, and CH3CH2OOH) for which theoretical BDEs were compared to experimental BDEs. B3P86 and BHandH/6-31+G(d,p) appeared as the best compromises. The influence of R chain length and conjugation degree on BDEs was studied with DFT. Both parameters did not significantly change BDE(ROOH), except when intra H bonding was formed. The DPPHH BDE was accurately calculated with B3P86. This functional could definitely be considered as a good compromise since it also gave a reliable estimation of OH BDE for polyphenols. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011" @default.
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• W2074169958 date "2010-03-16" @default.
• W2074169958 modified "2023-09-26" @default.
• W2074169958 title "H-atom acceptor capacity of free radicals used in antioxidant measurements" @default.
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• W2074169958 doi "https://doi.org/10.1002/qua.22555" @default.
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