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

作     者：Shaheen Shah Ce Hao 

作者机构：State Key Laboratory of Fine ChemicalsDalian University of TechnologyDalian 116024China Department of ChemistryKarakorum International UniversityGilgit-Baitistan 15100Pakistan 

出 版 物：《Journal of Environmental Sciences》 (环境科学学报（英文版）)

年 卷 期：2017年第29卷第7期

页      面：85-92页

核心收录：

学科分类：082803[工学-农业生物环境与能源工程] 08[工学] 0828[工学-农业工程] 

基　　金：The financial support of the Natural Science Foundation of China(Nos.21137001 and 21373042) the Fundamental Research Funds for the Central Universities of China(DUT13RC(3)013) Chinese Scholarship Council(CSC)China and for the financial support 

主　　题：Sulfamethoxypyridazine Photodegradation mechanism Dissolved inorganic matter Hydroxyl radical DFT 

摘      要：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.