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Additionally, the density functional theory (DFT) calculation successfully predicted the attack site on BZA by molecular ozone and formed hydroxyl radical (HO·) during LCO catalytic ozonation. Fukui indexes of f+ and f0 were calculated to forecast direct ozone molecule and HO· attack, respectively. Combination of DFT calculation with intermediates that identified through liquid chromatography-quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS), BZA degradation pathway was established more accurately. Additionally, four new interme
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