The catalytic effects of H2CO3, CH3COOH, HCOOH and H2O on the addition reaction of CH2OO + H2O → CH2(OH)OOH

Zhang, Tianlei; Lan, Xinguang; Wang, Rui; Roy, S. K.; Qiao, Zhangyu; Lu, Yuanyuan; Wang, Zhuqing

doi:10.1080/00268976.2018.1454612

Cited by 8 publications

(7 citation statements)

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“…were obtained, which were good agreement with the corresponding geometries and binding energies from previous reports. 16,[18][19][20][21][22]73 For the stable binary complex CH 2 OO•••H 2 O, a fivemembered ring structure was found, which is similar to the previous reports, 18,19,45,73 . Consistent with the geometries reported previously, 21,28,29,56 the stable structures of cis- 21,22,27,29,56 Figure 1 also lists the binding energies of the above reactant complexes, which are in excellent agreement with previous theoretical values.…”

Section: Resultssupporting

confidence: 90%

“…Particularly, the contribution of the CH 2 OO + (H 2 O) 2 reaction is the most obvious in CH 2 OO + nH 2 O (n = 1−4) reactions. 7−10, 14,18,20 Moreover, some recent studies 21,22 have shown that H 2 SO 4 is regarded as a better acceptor and donor of H than the H 2 O reaction. However, the catalytic effort of H 2 SO 4 has not focused on the hydrolysis of CH 2 OO.…”

Section: Introductionmentioning

confidence: 99%

“…Then, a growing number of investigations have shown that both the water monomer and water clusters exhibit catalytic effects for the hydrolysis of CH 2 OO. Particularly, the contribution of the CH 2 OO + (H 2 O) 2 reaction is the most obvious in CH 2 OO + n H 2 O ( n = 1–4) reactions. − ,,, Moreover, some recent studies , have shown that H 2 SO 4 is regarded as a better acceptor and donor of H than the H 2 O reaction. However, the catalytic effort of H 2 SO 4 has not focused on the hydrolysis of CH 2 OO.…”

Section: Introductionmentioning

confidence: 99%

“…Catalytic Effect of Small Clusters of H 2 SO 4 on the Catalytic Hydrolysis of CH 2 OO. the H 2 O-catalyzed CH 2 OO + H 2 O → HOCH 2 OOH reaction has been investigated previously 16,19,20,78,79. Here, calculations for the favorable routes of the CH 2 OO + H 2 O → HOCH 2 OOH reaction with H 2 O as a catalyst were also carried out to compare the efficiencies of H 2 SO 4 , H 2 SO 4 •••H 2 O, and (H 2 SO 4 ) 2 against H 2 O.…”

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confidence: 99%

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Atmospheric Chemistry of CH₂OO: The Hydrolysis of CH₂OO in Small Clusters of Sulfuric Acid

et al. 2021

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The hydrolysis of CH2OO is not only a dominant sink for the CH2OO intermediate in the atmosphere but also a key process in the formation of aerosols. Herein, the reaction mechanism and kinetics for the hydrolysis of CH2OO catalyzed by the precursors of atmospheric aerosols, including H2SO4, H2SO4···H2O, and (H2SO4)2, have been studied theoretically at the CCSD(T)-F12a/cc-pVDZ-F12//B3LYP/6-311+G(2df,2pd) level. The calculated results show that the three catalysts decrease the energy barrier by over 10.3 kcal·mol–1; at the same time, the product formation of HOCH2OOH is more strongly bonded to the three catalysts than to the reactants CH2OO and H2O, revealing that small clusters of sulfuric acid promote the hydrolysis of CH2OO both kinetically and thermodynamically. Kinetic simulations show that the H2SO4-assisted reaction is more favorable than the H2SO4···H2O- (the pseudo-first-order rate constant being 27.9–11.5 times larger) and (H2SO4)2- (between 2.8 × 104 and 3.4 × 105 times larger) catalyzed reactions. Additionally, due to relatively lower concentration of H2SO4, the hydrolysis of CH2OO with H2SO4 cannot compete with the CH2OO + H2O or (H2O)2 reaction within the temperature range of 280–320 K, since its pseudo-first-order rate ratio is smaller by 4–7 or 6–8 orders of magnitude, respectively. However, the present results provide a good example of how small clusters of sulfuric acid catalyze the hydrolysis of an important atmospheric species.

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Section: Resultssupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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Atmospheric Chemistry of CH₂OO: The Hydrolysis of CH₂OO in Small Clusters of Sulfuric Acid

et al. 2021

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“…Water-catalyzed decomposition of α-HAHP-type compounds and proton transfer reactions have been investigated in many studies. [26,43]…”

Section: Anti-aa-cimentioning

confidence: 99%

Theoretical reinvestigation of the ozonolysis mechanism of allyl alcohol

Lei

Wang

2020

Int J of Quantum Chemistry

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Allyl alcohol (AA) is the simplest unsaturated alcohol. Ozonolysis is one of the key removal processes for AA in the atmosphere. However, a recent theoretical study suggests that the ozonolysis of AA cannot feasibly occur in atmospheric conditions because of the high barrier (96 kcal/mol) involved in the primary ozonide (POZ) decomposition. In this work, the ozonolysis mechanism of AA was reinvestigated theoretically. The computed barrier for POZ decomposition is only 20 kcal/mol. Therefore, the AA ozonolysis can take place in the atmosphere, consistent with the experimental conclusions. Moreover, two new Criegee intermediates (syn-and anti-AA-CI) were found to be produced in this reaction. The wave function analyses indicate that there exists an intermolecular hydrogen bond in syn-AA-CI, which significantly affects its unimolecular decomposition and reactions with H 2 O. Compared with the normal reactions of anti-CI-AA, the stabilized syn-AA-CI has two distinct isomerization channels: (i) addition of OH group to the reactive sites of CI forming an ethylene oxide (HOOCH 2 OCH 2) and (ii) double H-transfer producing HOOCH 2 CHO. Meanwhile, the addition of H 2 O in syn-AA-CI also exhibits two different pathways. One is the unique addition-coupled double H-transfer, and the other is the additioncoupled single H-transfer, both leading to the formation of CH 2 (OH)CH(OH)OOH.

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Molecular mechanisms and atmospheric implications of the simplest criegee intermediate and hydrochloric acid chemistry in the gas phase and at the aqueous interfaces

Ding,

Wen,

Zhang

et al. 2024

Atmospheric Environment

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The catalytic effects of H₂CO₃, CH₃COOH, HCOOH and H₂O on the addition reaction of CH₂OO + H₂O → CH₂(OH)OOH

Cited by 8 publications

References 51 publications

Atmospheric Chemistry of CH₂OO: The Hydrolysis of CH₂OO in Small Clusters of Sulfuric Acid

Atmospheric Chemistry of CH₂OO: The Hydrolysis of CH₂OO in Small Clusters of Sulfuric Acid

Theoretical reinvestigation of the ozonolysis mechanism of allyl alcohol

Molecular mechanisms and atmospheric implications of the simplest criegee intermediate and hydrochloric acid chemistry in the gas phase and at the aqueous interfaces

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The catalytic effects of H2CO3, CH3COOH, HCOOH and H2O on the addition reaction of CH2OO + H2O → CH2(OH)OOH

Cited by 8 publications

References 51 publications

Atmospheric Chemistry of CH2OO: The Hydrolysis of CH2OO in Small Clusters of Sulfuric Acid

Atmospheric Chemistry of CH2OO: The Hydrolysis of CH2OO in Small Clusters of Sulfuric Acid

Theoretical reinvestigation of the ozonolysis mechanism of allyl alcohol

Molecular mechanisms and atmospheric implications of the simplest criegee intermediate and hydrochloric acid chemistry in the gas phase and at the aqueous interfaces

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The catalytic effects of H₂CO₃, CH₃COOH, HCOOH and H₂O on the addition reaction of CH₂OO + H₂O → CH₂(OH)OOH

Atmospheric Chemistry of CH₂OO: The Hydrolysis of CH₂OO in Small Clusters of Sulfuric Acid

Atmospheric Chemistry of CH₂OO: The Hydrolysis of CH₂OO in Small Clusters of Sulfuric Acid