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• W3082861379 endingPage "116362" @default.
• W3082861379 startingPage "116362" @default.
• W3082861379 abstract "As an important raw material and intermediate of widely used antibiotics cefazolin and cefazedone, 2-mecapto-5-methyl-1,3,4-thiadizaole (MMTD) in antibiotic wastewater is hardly decyclized during wastewater treatment, posing great risk to the environment. This work proposed a green “coupling-oxidation” process to enhance ring-opening of MMTD during antibiotic wastewater treatment. In particular, the significant role of humic substances (HS) as pre-coupling reagent was emphasized. Real HS and different model HS, especially quinones, not only efficiently pre-coupled MMTD (>95%) but also promoted the MMTD removal by MnO2 (from 72.4% to 92.4%). Mass spectrometric analysis indicated that MMTD pre-coupled to HS would be oxidized with ring opening to environmental-friendly sulfonated HS, while direct oxidation of MMTD produced MMTD dimers or sulfonated MMTD that would not undergo ring opening. Theoretical calculations indicated that pre-coupling to HS enabled the ring-opening oxidation by increasing the nucleophilicity and decreasing ring-opening barrier of thiadiazole. Based on the density function theory (DFT), the global nucleophilicity index (Nu) followed the trend of HS-MMTD > MMTD dimer > sulfonated MMTD, while the ring-opening barrier followed the trend of HS-MMTD (274 kJ/mol) < first ring of MMTD dimers (286 kJ/mol) < MMTD (338 kJ/mol). Theoretical calculations further confirmed that the cross-coupled HS-MMTD intermediate was more likely to be decyclized than intermediates from direct oxidation. Moreover, nitrogen, acetaldehyde group, sulfate and CO2 were the products of thiadiazole ring degradation. Pre-coupling of MMTD with HS provides a new idea and strategy in developing a green and sustainable scheme for wastewater treatment." @default.
• W3082861379 created "2020-09-08" @default.
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• W3082861379 date "2020-11-01" @default.
• W3082861379 modified "2023-10-01" @default.
• W3082861379 title "Coupling-oxidation process promoted ring-opening degradation of 2-mecapto-5-methyl-1,3,4-thiadizaole in wastewater" @default.
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• W3082861379 doi "https://doi.org/10.1016/j.watres.2020.116362" @default.
• W3082861379 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32916619" @default.
• W3082861379 hasPublicationYear "2020" @default.
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