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Quantum chemical investigation on photodegradation mechanisms of sulfamethoxypyridazine with dissolved inorganic matter and hydroxyl radical

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Journal of Environmental Sciences 2017年第7期29卷 85-92页

作者： Shaheen Shah Ce Hao State Key Laboratory of Fine Chemicals Dalian University of TechnologyDalian 116024China Department of Chemistry Karakorum International UniversityGilgit-Baitistan 15100Pakistan

sulfamethoxypyridazine（SMP） is one of the commonly used sulfonamide antibiotics（SAs）.SAs are mainly studied to undergo triplet-sensitized photodegradation in water under natural sunlight with other coexisting aquatic environmental organic *** this work,SMP was selected as a representative of *** studied the mechanisms of triplet-sensitized photodegradation of SMP and the influence of selected dissolved inorganic matter,i.e.,anions（Br^-,Cl^-,and NO^-_3） and cations ions（Ca^（2＋）,Mg^（2＋）,and Zn^（2＋）） on SMP photodegradation mechanism by quantum chemical *** addition,the degradation mechanisms of SMP by hydroxyl radical（OH·） were also *** creation of SO_2 extrusion product was accessed with two different energy pathways（pathway-1 and pathway-2） by following two steps（step-I and step-II） in the tripletsensitized photodegradation of *** to low activation energy,the pathway-1 was considered as the main pathway to obtain SO_2 extrusion ***-II of pathway-1 was measured to be the rate-limiting step（RLS） of SMP photodegradation mechanism and the effect of the selected anions and cations was estimated for this *** selected anions and cations promoted photodegradation of SMP by dropping the activation energy of *** estimated low activation energies of different degradation pathways of SMP with OH·radical indicate that OH·radical is a very powerful oxidizing agent for SMP degradation via attack through benzene derivative and pyridazine derivative ring.

关键词： sulfamethoxypyridazine photodegradation mechanism dissolved inorganic matter hydroxyl radical dft

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