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- W4246749495 abstract "The electronic effects on O–H bond dissociation energy (BDE) of phenolic compounds have been investigated by a density functional theory (DFT) calculation on 6-31G(d, p) basis set. For para substituted phenols, the stability of phenoxy radical (SPR), the stability of parent molecule (SPM) and the relative O–H BDE correlate well with Hammett-type parameter σp+ and resonance parameter R+. Therefore, the O–H BDE is mainly governed by the resonance effect. But, only the resonance effect of electron-donating group reduces the O–H BDE, and on the contrary, the resonance effect of electron-withdrawing group increases the O–H BDE. Accordingly, the existing structure-activity relationship (SAR) for flavonoids to scavenge free radicals were questioned." @default.
- W4246749495 created "2022-05-12" @default.
- W4246749495 date "2001-07-01" @default.
- W4246749495 modified "2023-10-17" @default.
- W4246749495 title "Abstracts of QSAR related Publications" @default.
- W4246749495 doi "https://doi.org/10.1002/1521-3838(200107)20:2<148::aid-qsar148>3.3.co;2-z" @default.
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