A Density Functional Theory Study on the Ozone Oxidation of Sulfonamide Antibiotics

被引:0
|
作者
Won, Jung Sik [1 ]
Kaewsuk, Jutamas [1 ]
Jo, Jun Ho [1 ]
Lim, Dong-Hee [2 ]
Seo, Gyu Tae [1 ]
机构
[1] Changwon Natl Univ, Dept Environm Engn, Changwon Si, Gyongsangnam Do, South Korea
[2] Chungbuk Natl Univ, Dept Environm Engn, Cheongju 362763, Chungbuk, South Korea
基金
新加坡国家研究基金会;
关键词
DRINKING-WATER; ELECTRONIC-PROPERTIES; BISPHENOL-A; PHARMACEUTICALS; 17-BETA-ESTRADIOL; PRODUCTS; REMOVAL; CHLORINATION; PERSISTENCE; OZONATION;
D O I
暂无
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The electronic structures of sulfonamide antibiotics (the ground state and the lowest singlet excited-state geometries) have been investigated by using density functional theory (DFT) simulations. Experimental studies on the removal of sulfamethazine, sulfathiazole and sulfamethoxazole by ozone have also been conducted by using liquid chromatography with tandem mass spectrometric detection (LC/MS/MS). The calculated ground and excited state geometries exhibited low energy of the inter-ring bonds, which suggests the weakest bonds that can be broken during the ozone oxidation process. The orbital energy calculations (HOMO-LUMO and its energy gap) demonstrate that the smaller HOMO-LUMO energy gap, the higher reactivity toward ozone oxidation. Additionally, the current study suggests potential products of the three pharmaceutical compounds based on their electronic properties, which may help better understand the unknown reaction pathways of the pharmaceutical compounds.
引用
收藏
页码:31 / 38
页数:8
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