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• W3176263195 abstract "Abstract Understanding the mechanism of hydrazine oxidation reaction by OH radical along with the rate constants of all possible pathways leads to explain the fate of hydrazine in the atmosphere. In this article, the comprehensive mechanisms and kinetics of the hydrazine plus hydroxyl radical reaction have been investigated theoretically at different temperatures and pressures. To achieve the main goals, a series of high levels of quantum chemical calculations have been widely implemented in reliable channels of the H-abstraction, S N 2, and addition/elimination reactions. The energy profile of all pathways accompanied by the molecular properties of the involved stationary points has been characterized at the MP2, M06-2X, and CCSD(T)/CBS levels. To estimate accurate barrier energies of the H-abstraction channels, large numbers of the CCSD (T) calculations in conjunction with various augmented basis sets have been implemented. The direct dynamic calculations have been carried out using the validated M06-2X/maug-cc-pVTZ level, and also by the CCSD(T) (energies) + MP2 (partition functions) level. The pressure-dependent rate constants of the barrierless pathways have been investigated by the strong collision approach. Therefore, the main behaviors of the N 2 H 4 + OH reaction have been explored according to the influences of temperature and pressure on the computed rate coefficients within the well-behaved theoretical frameworks of the TST, VTST, and RRKM theories. It has been found that the H-abstraction mechanism (to form N 2 H 3 ) is dominant relative to the S N 2 reaction and OH-addition to the N center of N 2 H 4 moiety (to form H 2 NOH + NH 2 ). The computed high pressure limit rate constant of the main reaction pathway, k(298.15) = 7.31 × 10 –11 cm 3 molecule −1 s −1 , has an excellent agreement with the experimental value (k (298.15) = (6.50 ± 1.3) × 10 –11 cm 3 molecule −1 s −1 ) recommended by Vaghjiani. Also, the atmospheric lifetime of hydrazine degradation by OH radicals has been demonstrated to be 32.80 to 1161.11 h at the altitudes of 0–50 km. Finally, the disagreement in the calculated rate constants between the previous theoretical study and experimental results has been rectified." @default.
• W3176263195 created "2021-07-05" @default.
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• W3176263195 date "2021-06-24" @default.
• W3176263195 modified "2023-09-29" @default.
• W3176263195 title "Atmospheric reaction of hydrazine plus hydroxyl radical" @default.
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• W3176263195 doi "https://doi.org/10.1038/s41598-021-92563-8" @default.
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