Chemical Conversion Pathways and Kinetic Modeling for the OH-Initiated Reaction of Triclosan in Gas-Phase
Abstract
:1. Introduction
2. Results and Discussion
2.1. OH Addition Pathways
2.2. OH Abstraction
2.3. Formation of Polychlorinated Dibenzopdioxin and Furan (PCDD/Fs)
2.4. Formation of Polychlorinated Biphenyls (PCBs)
2.5. Kinetics
Reactions | k298.15 K | Arrhenius Formulas |
---|---|---|
TCS + OH → IM1 | 1.09 × 10−18 | k(T) = 6.9 × 10−14 exp(−2902.9/T) |
TCS + OH → IM2 | 4.19 × 10−18 | k(T) = 6.9 × 10−14 exp(−2902.9/T) |
TCS + OH → IM3 | 6.68 × 10−16 | k(T) = 2.5 × 10−11 exp(−1075.8/T) |
TCS + OH → IM4 | 8.08 × 10−15 | k(T) = 3.8 × 10−14 exp(−454.3/T) |
TCS + OH → IM5 | 4.84 × 10−15 | k(T) = 1.3 × 10−13 exp(−971.5/T) |
TCS + OH → IM6 | 4.51 × 10−14 | k(T) = 6.7 × 10−14 exp(−106.9/T) |
TCS + OH → IM7 | 1.40 × 10−17 | k(T) = 5.0 × 10−14 exp(−2447.1/T) |
TCS + OH → IM8 | 1.34 × 10−16 | k(T) = 2.8 × 10−14 exp(1597.7/T) |
TCS + OH → IM9 | 2.54 × 10−17 | k(T) = 6.0 × 10−14 exp(−2321.3/T) |
TCS + OH → IM10 | 2.60 × 10−16 | k(T) = 5.8 × 10−14 exp(−1611.7/T) |
TCS + OH → IM11 | 5.33 × 10−15 | k(T) = 4.2 × 10−14 exp(−610.4/T) |
TCS + OH → IM12 | 1.97 × 10−14 | k(T) = 3.6 × 10−14 exp(−174.1/T) |
TCS + OH → IM13 | 9.14 × 10−16 | k(T) = 5.9 × 10-14 exp(−1242.2/T) |
TCS + OH → IM14 | 7.38 × 10−17 | k(T) = 3.0 × 10−14 exp(−1789.7/T) |
TCS + OH → IM15 | 8.85 × 10−15 | k(T) = 8.3 × 10−14 exp(−660.8/T) |
TCS + OH → IM16 | 2.15 × 10−16 | k(T) = 5.3 × 10−14 exp(−1642.9/T) |
TCS + OH → IM17 | 2.60 × 10−16 | k(T) = 2.0 × 10−14 exp(−1989.7/T) |
TCS + OH → IM18 | 4.05 × 10−16 | k(T) = 2.7 × 10−14 exp(−1254.0/T) |
TCS + OH → IM19 | 1.20 × 10−18 | k(T) = 1.9 × 10−14 exp(−2887.7/T) |
TCS + OH → IM20 | 3.42 × 10−17 | k(T) = 2.8 × 10−14 exp(−1998.8/T) |
TCS + OH → IM21 | 1.26 × 10−16 | k(T) = 9.9 × 10−14 exp(−1990.4/T) |
TCS + OH → IM22 | 2.03 × 10−16 | k(T) = 3.5 × 10−14 exp(−1535.9/T) |
TCS + OH → IM23 | 9.77 × 10−16 | k(T) = 7.0 × 10−15 exp(−579.5/T) |
TCS + OH → IM24 | 1.03 × 10−15 | k(T)=8.7 × 10−15 exp(−631.4/T) |
TCS + OH → IM25 + H2O | 3.22 × 10−15 | k(T) = 6.7 × 10−14 exp(−699.7/T) |
TCS + OH → IM26 + H2O | 1.19 × 10−15 | k(T) = 5.9 × 10−13 exp(−1159.1/T) |
TCS + OH → IM27 + H2O | 1.31 × 10−19 | k(T) = 5.3 × 10−13 exp(−4558.9/T) |
TCS + OH → IM28 + H2O | 1.18 × 10−16 | k(T) = 2.1 × 10−13 exp(−2243.9/T) |
TCS + OH → IM29 + H2O | 3.94 × 10−19 | k(T) = 4.5 × 10−13 exp(−4176.5/T) |
TCS + OH → IM30 + H2O | 2.28 × 10−17 | k(T) = 7.7 × 10−14 exp(−2429.8/T) |
TCS + OH → IM31 + H2O | 3.03 × 10−17 | k(T) = 8.8 × 10−13 exp(−3077.9/T) |
3. Computational Methods
3.1. Density Functional Theory
3.2. Kinetic Calculation
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interests
References
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Zhang, X.; Zhang, C.; Sun, X.; Kang, L.; Zhao, Y. Chemical Conversion Pathways and Kinetic Modeling for the OH-Initiated Reaction of Triclosan in Gas-Phase. Int. J. Mol. Sci. 2015, 16, 8128-8141. https://doi.org/10.3390/ijms16048128
Zhang X, Zhang C, Sun X, Kang L, Zhao Y. Chemical Conversion Pathways and Kinetic Modeling for the OH-Initiated Reaction of Triclosan in Gas-Phase. International Journal of Molecular Sciences. 2015; 16(4):8128-8141. https://doi.org/10.3390/ijms16048128
Chicago/Turabian StyleZhang, Xue, Chenxi Zhang, Xiaomin Sun, Lingyan Kang, and Yan Zhao. 2015. "Chemical Conversion Pathways and Kinetic Modeling for the OH-Initiated Reaction of Triclosan in Gas-Phase" International Journal of Molecular Sciences 16, no. 4: 8128-8141. https://doi.org/10.3390/ijms16048128