Theoretical study on the degradation mechanism of carbamate pesticides with OH radicals
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| 008 | 210128e20150301xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1626-6 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1626-6 | ||
| 245 | 0 | 0 | |a Theoretical study on the degradation mechanism of carbamate pesticides with OH radicals |h [Elektronische Daten] |c [Shengmin Sun, Kun Zhang, Hui Zhang] |
| 520 | 3 | |a Reactions of carbamate pesticides with OH radicals played a very important role in atmospheric chemistry. A series of reactions of 4 carbamate pesticides with OH radicals in the atmosphere were investigated by the dual-level direct dynamics method. The rate constants for twenty-seven reaction channels were calculated by improved canonical variational transition state theory with small-curvature tunneling correction over the temperature range 200-1,000K. The total rate constants are in good agreement with the available experimental value, and the three-parameter expressions k a (T)=4.65×10−28 T 4.76 exp(2,845.48/T), k b (T)=2.04×10−17 T 2.07 exp(204.44/T), k c (T)=2.62×10−20 T 2.74 exp(1,146.08/T), k d (T)=1.09×10−22 T 3.59 exp(1,144.99/T) cm3molecule−1s−1 were given. The results indicate that the H-abstraction reaction from methyl is a major reaction channel. This study could provide a deep understanding of the reaction mechanism and be conducive to the further laboratory investigation. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Gas-phase reaction |2 nationallicence | |
| 690 | 7 | |a Rate constant |2 nationallicence | |
| 690 | 7 | |a Transition state |2 nationallicence | |
| 690 | 7 | |a Carbamate pesticides |2 nationallicence | |
| 700 | 1 | |a Sun |D Shengmin |u College of Chemical and Environmental Engineering, Harbin University of Science and Technology, 150080, Harbin, People's Republic of China |4 aut | |
| 700 | 1 | |a Zhang |D Kun |u College of Chemical and Environmental Engineering, Harbin University of Science and Technology, 150080, Harbin, People's Republic of China |4 aut | |
| 700 | 1 | |a Zhang |D Hui |u College of Chemical and Environmental Engineering, Harbin University of Science and Technology, 150080, Harbin, People's Republic of China |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-15 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1626-6 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1626-6 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sun |D Shengmin |u College of Chemical and Environmental Engineering, Harbin University of Science and Technology, 150080, Harbin, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhang |D Kun |u College of Chemical and Environmental Engineering, Harbin University of Science and Technology, 150080, Harbin, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhang |D Hui |u College of Chemical and Environmental Engineering, Harbin University of Science and Technology, 150080, Harbin, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-15 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | ||