Abstract
AbstractBenzophenone-3 (BP-3), as an important organic UV filter, is widely used in the sunscreen, cosmetic, and personal care products. The chemical reaction mechanism and kinetics of BP-3 degradation initiated by hydroxyl (OH) radical was investigated in the atmosphere based on the density functional theory (DFT). The results showed that the OH radical is more easily added to the C3 position of the aromatic ring (pathway 3), while the H atom abstraction from the OH group on the aromatic ring (pathway 23) is an energetically favorable reaction pathway. At ambient temperature, 298 K, the overall rate constant for the primary reaction is about 1.50 × 10
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