OH-initiated oxidation mechanism and kinetics of organic sunscreen benzophenone-3: A theoretical study

Abstract

Benzophenone-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

Reduced graphene oxide (rGO) aerogel: Efficient adsorbent for the elimination of antimony (III) and (V) from wastewater

“…Figure 6a shows the occurrence of competing anions such as sulphate, nitrate, and chloride, do not have an obvious effect on the adsorption of Sb by rGO aerogel, however, the presence of oxalate and phosphate moderately affected the adsorption of Sb (V) (reduced to 67% and 71% respectively). This reduction in adsorption capacities hint towards the competition between antimony and phosphate and oxalate for binding sites of the adsorbent, rGO, and also relates to similar structural properties [56]. Additionally, Figure 6a also shows the influence of cations on the adsorption of Sb (III) and Sb (V).…”

Manganese(II) complexes with Bn-tpen as powerful catalysts of cyclohexene oxidation

“…Cyclohexene was used as a substrate, because it is very good model compound, it contains a single C–H bond and a double C=C bond, both of which can be an object of oxidation by high-valent manganese complexes and it was proved that it is a good starting point to better understand the mechanism of the reaction of more complex molecular entities, for example, the terpene ozonolysis (Nøjgaard et al 2007 ). It is also known, that the selective oxidation of unreactive C–H bonds of organic compounds is a crucial stage of catalysis (Gao et al 2015 ; Peng et al 2016 ). The exact knowledge of the mechanism of its oxidations may contribute to understanding of the processes occurring in living organisms (e.g., action of enzymes and oxygen toxicity), or in technological processes.…”