| Autor: |
Shah, Shaheen1 (AUTHOR) shaheen.shah@kiu.edu.pk, Shaheen, Arjumand1 (AUTHOR), Qureshi, Naseem2 (AUTHOR), Hassan, Mehdi3 (AUTHOR), Hussain, Manzoor1 (AUTHOR), Wafee, Seema1 (AUTHOR) |
| Předmět: |
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| Zdroj: |
Water, Air & Soil Pollution. Oct2024, Vol. 235 Issue 10, p1-12. 12p. |
| Abstrakt: |
As antibiotics including the Sulfa drugs (SDs) have been found in aquatic environments, their derivatives and structural analogs have attracted increasing concern as pollutants. In this study, the density functional theory (DFT) and B3LYP method to investigate the direct and indirect photo-decomposition mechanisms of Sulfachloropyridazine (SC) a representative of SDs. The direct Photo-decomposition mechanisms were investigated with two pathways. In the initiation step an intermediate product (IP) was obtained with the computed activation energy (Ea), equal to 4.598 kcal.mol-1. The IP further leaded the path–I and path–II, in which two different products were obtained along with the SO2 as common product. However, the path–I was observed as the main pathway due to its low Ea value and influences of two metal ions (Mg2+ and Na+) on this pathway were investigated. Both the metal ions promoted direct-photo-decomposition of the SC by decreasing Ea the main pathway. Further, the role of •OH radical on the decomposition of the SC was investigated as the indirect photo-decomposition of the SC with three different decomposition schemes. A variety of decomposed products of the SC were obtained in the three schemes with different energy pathways and their calculated activation energies were detected in the range of 2.311 to 18.306, 0.6 to 16.43, and 0.037 to 23.177 Kcal.mol-1 respectively. [ABSTRACT FROM AUTHOR] |
| Databáze: |
GreenFILE |
| Externí odkaz: |
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Full text from SpringerLink