Ruiyang Xiao, Matthew Noerpel, Hoi Ling Luk, Zongsu Wei and Richard Spinney Thermodynamic and kinetic study of ibuprofen with hydroxyl radical: A density functional theory approach International Journal of Quantum Chemistry 114
Ibuprofen is a non-steroidal anti-inflammatory and analgesic that is commonly presecribed. This study theoretically examines the hydroxyl radical oxidation pathways of S-ibuprofen using DFT, and proposes three possible pathways for the •OH oxidation of ibuprofen, •OH addition, H abstraction, and nucleophilic attack on the carbonyl group. The calculated oxidation sites compare favorably to the experimentally determined product distributions. Reaction rates are theoretically calculated and agree well with the experimental values.
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