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To investigate the mechanism of the tert-butyl hydroperoxide (TBHP) oxidation reaction, the following multi-dimensional strategies can be adopted:
1. **Intermediate Capture and Characterization**:
- Add free radical scavengers (such as TEMPO) or nucleophilic reagents (such as alcohols), and detect the free radicals/oxidation intermediates through EPR or LC-MS (J. Am. Chem. Soc. **2015**, *137*, 1546).
2. **Isotope Labeling Experiments**:
- Use ¹⁸O-labeled TBHP (t-Bu¹⁸OOH), and track the oxygen atom transfer pathways through mass spectrometry (ACS Catal. **2018**, *8*, 6226).
3. **Kinetic Isotope Effects (KIE)**:
- Compare the C-H/D bond cleavage rates of the substrate to determine whether the rate-determining step involves hydrogen transfer (Chem. Sci. **2020**, *11*, 3180).
4. **DFT Calculation Assistance**:
- Simulate the reaction energy barriers and transition state structures, and predict possible radical/ion pathways (Angew. Chem. Int. Ed. **2019**, *58*, 3557). **Key Point**: It is necessary to combine experimental results with theoretical calculations to clearly understand the role of reactive oxygen species (such as t-BuO•/t-BuOO•).
