## Abstract The mechanisms and dynamics studies of the OH radical and Cl atom with CF~3~CHClOCHF~2~ and CF~3~CHFOCHF~2~ have been carried out theoretically. The geometries and frequencies of all the stationary points are optimized at the B3LYP/6‐311G(d,p) level, and the energy profiles are further
Chemical studies of the antioxidant mechanism of theaflavins: radical reaction products of theaflavin 3,3′-digallate with hydrogen peroxide
✍ Scribed by Shengmin Sang; Shiying Tian; Jin-woo Jhoo; Hsin Wang; Ruth E Stark; Robert T Rosen; Chung S Yang; Chi-Tang Ho
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- French
- Weight
- 232 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0040-4039
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✦ Synopsis
The objective of the current study is to characterize the reaction products of theaflavin 3,3%-digallate, one of the major characteristic polyphenols of black tea, with hydroxyl radicals generated by hydrogen peroxide, with the aim of gaining insights into specific mechanisms of antioxidant reactions in physiological systems. Two major reaction products were isolated and identified using high-field 1D and 2D NMR spectral analysis. Both of them are A-ring fission products. The observation of these compounds indicates that the A ring rather than the benzotropolone moiety is the initial site for formation of reaction products in the hydrogen peroxide oxidant system.
📜 SIMILAR VOLUMES
## Abstract By means of the dual‐level direct dynamics method, the mechanisms of the reactions, CH~3~CF~2~Cl + OH → products (R1) and CH~3~CFCl~2~ + OH → products (R2), are studied over a wide temperature range 200–2000 K. The optimized geometries and frequencies of the stationary points are calcul
## Abstract The stationary points involved in the CH~3~SO + NO~2~ radical‐radical reaction were examined at the B3LYP/6‐311++G(2df,2pd) and CCSD/cc‐pVDZ levels of theory. Singlet potential energy surface was calculated using the CCSD(T)/aug‐cc‐pVTZ//CCSD/CC‐pVDZ single‐point calculations and the CB
## Abstract A dual‐level direct dynamic method is employed to study the reaction mechanisms of CF~3~CH~2~OCHF~2~ (HFE‐245fa2; HFE‐245mf) with the OH radicals and Cl atoms. Two hydrogen abstraction channels and two displacement processes are found for each reaction. For further study, the reaction m
The hydrogen and oxygen abstraction mechanism for the radical-radical reaction of CH 3 S with HOO has been investigated at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-311+G(d,p) level of theory on both the singlet and triplet potential energy profiles. Four hydrogen abstraction channels and one oxygen abstract