Antioxidant activity of phenolic and related compounds: a density functional theory study on the O-H bond dissociation enthalpy.
作者： Cristiano Giacomelli , Fabio da Silva Miranda , Norberto Sanches Gonçalves , Almir Spinelli , None
DOI: 10.1179/135100004225006038
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摘要: AbstractWe report here on calculations at the hybrid DFT/HF (B3-LYP/6-31G(d, p)) level of O–H bond dissociation enthalpy (O–H BDE) phenylpropenoic acids (caffeic, ferulic, p-coumaric and cinnamic) phenolic related compounds (gallic, methylgallate, vanillic gentisic) in order to gain insight into understanding structure–antioxidant activity relationships. The results were correlated discussed mainly basis experimental data a companion work (Galato D, Giacomelli C, Ckless K, Susin MF, Vale RMR, Spinelli A. Antioxidant capacity compounds: correlation among electrochemical, visible spectroscopy methods structure-antioxidant activity. Redox Report 2001; 6: 243–250). BDE values showed remarkable dependence hydroxyl position benzene ring existence additional interaction due hydrogen bonding. For parent molecules, antioxidant (AA) was properly obeyed only when intramolec...
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