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DC Field | Value | Language |
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dc.contributor.author | Truong, Dinh Hieu | - |
dc.contributor.author | Ngo, Thi Chinh | - |
dc.contributor.author | Nguyen, Thi Le Anh | - |
dc.contributor.author | Nguyen, Thanh Tung | - |
dc.contributor.author | Taamalli, Sonia | - |
dc.contributor.author | Bakali, Abderrahman El | - |
dc.contributor.author | Louis, Florent | - |
dc.contributor.author | Dao, Duy Quang | - |
dc.date.accessioned | 2024-12-21T13:20:48Z | - |
dc.date.available | 2024-12-21T13:20:48Z | - |
dc.date.issued | 2024 | - |
dc.identifier.issn | 2525-2321 | - |
dc.identifier.uri | https://dspace.ctu.edu.vn/jspui/handle/123456789/109433 | - |
dc.description.abstract | The oxidation of thiram (THR) pesticide initiated by HO* radicals in water was investigated using the density functional theory (DFT) approach at the M06- 2X/6-311++G(3df,3pd)//M06-2X/6-31+G(d,p) level of theory. Three oxidation mechanisms were evaluated: Radical addition, hydrogen abstraction, and single electron transfer. The results showed that all these reactions are favorable and spontaneous. Among them, the addition reactions at S-positions have the most prominent rate constants and branching ratios. In addition, the oxidation of THR is temperature dependent; the higher the temperature, the faster the oxidation and the higher the removal efficiency. The overall rate constant is k(T) = 7.816 x 10⁻⁶ x T⁵͘͘ ⁹⁵³ x exp[929.0 (J mol⁻¹)/(RT)] (M⁻¹ s⁻¹), showing a rate constant of 6.09 x 10⁹ м⁻¹ s⁻¹ at 298.15 K which agrees with the previously reported experimental result. In general, thiram can be easily decomposed in a wastewater treatment process with a high concentration of HO*. Still, it may exist in a natural like environment with a very low HO* concentration from a few days to several years. | vi_VN |
dc.language.iso | en | vi_VN |
dc.relation.ispartofseries | Vietnam journal of Chemitry;Vol.62, Iss.04 .- P.547-555 | - |
dc.subject | HO* radicals | vi_VN |
dc.subject | Kinetics | vi_VN |
dc.subject | Oxidation | vi_VN |
dc.subject | Pesticides | vi_VN |
dc.subject | Thiram | vi_VN |
dc.title | Oxidation of thiram fungicide by hydroxyl radicals in water: A theoretical study on reaction mechanism and kinetics | vi_VN |
dc.type | Article | vi_VN |
Appears in Collections: | Vietnam Journal of Chemistry |
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