Mechanistic and kinetic investigations of N<sub>2</sub>H<sub>4</sub>+ OH reaction

Tang, Yizhen; Sun, Jingyu; Jia, Xiujuan; Sun, Hao; Pan, Xiumei; Wang, Rongshun

doi:10.1002/jcc.21438

Cited by 3 publications

(4 citation statements)

References 26 publications

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“…sec -1 at room temperature and pressure around 2 Torr. The reaction of N2H4 + OH was studied by Tang and et al 25 theoretically. The calculated rate expressions over 200-3000 K temperature range were k1=7.79 × 10 -18 T 1.93 exp(-1258.5/T) and k2=1.28 × 10 -18 T 2.37 exp(-1049.3/T) cm 3 molecule -1 sec -1 for Habstraction reaction (generation of the N2H3 plus H2O products) and SN2 reaction (production of the NH2 plus H2NOH adducts), respectively.…”

Section: N2h4 + Oh N2h3 + H2omentioning

confidence: 99%

“…As explained above, the data used by Tang et al 25 methods have adequately precise in describing the title reaction kinetics.…”

Section: The High-pressure Limit Rate Constantmentioning

confidence: 99%

“…In the atmosphere, the complete decomposition of hydrazine with reactive species is probable 20 . A few numbers of experimental studies [21][22][23][24] and only one theoretical investigation 25 have been performed previously on the mechanisms and kinetics of the N2H4 + OH reaction in the second-order form. The obtained results have been shown that hydrogen abstraction via hydroxyl radical is the main reaction pathway at temperatures lower than 700 K.…”

Section: Introductionmentioning

confidence: 99%

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Atmospheric Reaction of Hydrazine Plus Hydroxyl Radical. I. Reliable Pathways

Douroudgari

Vahedpour

Khouini

2021

Preprint

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Understanding the mechanism of hydrazine oxidation reaction by OH radical accompanied by the rate constants of all possible pathways is important. They are key parameters to explain the fate of hydrazine in the atmosphere. To reach the mentioned parameters, higher-level calculations by using quantum chemical methods have been implemented comprehensively for reliable channels such as H-abstraction, SN2, and addition/elimination reactions. To estimate the barrier energies of H-abstraction channels accurately, large numbers of the CCSD(T)/X calculations (where X denotes the augmented Dunning and Pople double zeta or triple zeta basis sets) have been applied to the optimized geometries of the MP2/aug-cc-pVTZ, MP2/maug-cc-pVTZ, and M062X/maug-cc-pVTZ levels. Contributions of excited states on the computed potential energy surface have been considered by the MR-MP2 (multi-reference) method in conjunction with the large augmented quadruple zeta, aug-cc-pVQZ, basis sets. The direct dynamic calculations have been carried out using the accurate energies of the CCSD(T) method and the partition functions of the second-order MØller-Plesset perturbation theory, and also by the validated M06-2X method with the aug-cc-pVTZ, and maug-cc-pVTZ basis sets. Finally, The VTST and TST theories have been used to calculate the temperature dependence of rate constants of the considered pathways. Also, the pressure-dependent rate constants of the barrierless pathways have been investigated by the strong collision master equation/RRKM theory.

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Section: N2h4 + Oh N2h3 + H2omentioning

confidence: 99%

“…As explained above, the data used by Tang et al 25 methods have adequately precise in describing the title reaction kinetics.…”

Section: The High-pressure Limit Rate Constantmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Atmospheric Reaction of Hydrazine Plus Hydroxyl Radical. I. Reliable Pathways

Douroudgari

Vahedpour

Khouini

2021

Preprint

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“…Hydrazine (HD) and mono-methyl hydrazine (MMH) attract considerable attention as significant compositions of diaminebased rocket fuels and corrosion inhibitor for steel structures, [24][25] which are released into the atmosphere during rocket combustion and react with atmospheric gases resulting in pollution. [26][27] The alkalinity of HD is stronger than that of A and MA due to its two strong electron-donating groups, so the proton transfer from other molecules is more expected to take place.…”

Section: Introductionmentioning

confidence: 99%

Hydrazine and its Derivatives: Role on Nitrogen Dioxide Hydrolysis and Ensuing Nucleation in the Atmosphere

Ni,

An,

Peng

et al. 2024

ChemistrySelect

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Hydrazine (HD) and mono‐methyl hydrazine (MMH), as the compositions of rocket fuels and corrosion inhibitor, have a significant impact on the atmospheric environment. The effects of them on the reaction between NO2 and H2O were investigated theoretically from mechanism and kinetics, and it is expected that they can promote the hydrolysis of NO2 due to their lower free energy barriers. For the subsequent reaction HNO3+HONO+HD/MMH, acid base complex and zwitterionic structure were produced through isomerization. When one or two water molecules were involved in the subsequent reaction, only zwitterionic structure can be found with the lower free energy barrier, and the products were more stable than those without water molecules. To study the atmospheric behavior of HD/MMH, the structures, thermodynamics, interaction forces and temperature dependence of the clusters, which were consisted with HNO3 and HONO with the base molecules including ammonia, amine and amide, were further calculated, and the results show that the hydrogen bond is the main interaction in the clusters. The global minima remained fixed when the temperature increases from 200 K to 325 K. The forming reactions of the clusters were spontaneous, suggesting that ammonia, amine and amide can promote the nucleation of HNO3 and HONO molecules.

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Coupled‐cluster reaction barriers of : An application of the coupled‐cluster//Kohn–Sham density functional theory model chemistry

Viegas

Varandas

2013

J Comput Chem

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In this work, we report a theoretical investigation concerning the use of the popular coupled-cluster//Kohn-Sham density functional theory (CC//KS-DFT) model chemistry, here applied to study the entrance channel of the HO2+H2O+O3 reaction, namely by comparing CC//KS-DFT calculations with KS-DFT, MRPT2//CASSCF, and CC//CASSCF results from our previous investigations. This was done by performing single point energy calculations employing several coupled cluster methods and using KS-DFT geometries optimized with six different functionals, while conducting a detailed analysis of the barrier heights and topological features of the curves and surfaces here obtained. The quality of this model chemistry is critically discussed in the context of the title reaction and also in a wider context.

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Mechanistic and kinetic investigations of N₂H₄+ OH reaction

Cited by 3 publications

References 26 publications

Atmospheric Reaction of Hydrazine Plus Hydroxyl Radical. I. Reliable Pathways

Atmospheric Reaction of Hydrazine Plus Hydroxyl Radical. I. Reliable Pathways

Hydrazine and its Derivatives: Role on Nitrogen Dioxide Hydrolysis and Ensuing Nucleation in the Atmosphere

Coupled‐cluster reaction barriers of : An application of the coupled‐cluster//Kohn–Sham density functional theory model chemistry

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Mechanistic and kinetic investigations of N2H4+ OH reaction

Cited by 3 publications

References 26 publications

Atmospheric Reaction of Hydrazine Plus Hydroxyl Radical. I. Reliable Pathways

Atmospheric Reaction of Hydrazine Plus Hydroxyl Radical. I. Reliable Pathways

Hydrazine and its Derivatives: Role on Nitrogen Dioxide Hydrolysis and Ensuing Nucleation in the Atmosphere

Coupled‐cluster reaction barriers of : An application of the coupled‐cluster//Kohn–Sham density functional theory model chemistry

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Mechanistic and kinetic investigations of N₂H₄+ OH reaction