Elucidating Direct Photolysis Mechanisms of Different Dissociation Species of Norfloxacin in Water and Mg2+ Effects by Quantum Chemical Calculations

摘要

The study of pollution due to combined antibiotics and metals is urgently needed. Photochemical processes are an important transformation pathway for antibiotics in the environment. The mechanisms underlying the effects of metal-ion complexation on the aquatic photochemical transformation of antibiotics in different dissociation forms are crucial problems in science, and beg solutions. Herein, we investigated the mechanisms of direct photolysis of norfloxacin (NOR) in different dissociation forms in water and metal ion Mg2+ effects using quantum chemical calculations. Results show that different dissociation forms of NOR had different maximum electronic absorbance wavelengths (NOR2+ Ea) indicated NOR+ generally underwent loss of the piperazine ring (C10–N13 bond cleavage) and damage to piperazine ring (N13–C14 bond cleavage). For NOR2+, the main direct photolysis pathways were de-ethylation (N7–C8 bond cleavage) and decarboxylation (C2–C5 bond cleavage). Furthermore, the presence of Mg2+ changed the order of the wavelength at maximum electronic absorbance (NOR+-Mg2+ Ea for most direct photolysis pathways of NOR, while it decreased Ea for some direct photolysis pathways such as the loss of the piperazine ring and the damage of the piperazine ring of NOR0 and the defluorination of NOR+. View Full-Text