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Molecules 2018, 23(9), 2240; https://doi.org/10.3390/molecules23092240

The Role of (H2O)1-2 in the CH2O + ClO Gas-Phase Reaction

Environment Research Institute, Shandong University, Binhai Road 72, Qingdao 266237, China
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Academic Editors: Mingfei Zhou, Xiaoqing Zeng and Ling Jiang
Received: 23 July 2018 / Revised: 24 August 2018 / Accepted: 29 August 2018 / Published: 3 September 2018
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Abstract

Mechanism and kinetic studies have been carried out to investigate whether one and two water molecules could play a possible catalytic role on the CH2O + ClO reaction. Density functional theory combined with the coupled cluster theory were employed to explore the potential energy surface and the thermodynamics of this radical-molecule reaction. The reaction proceeded through four different paths without water and eleven paths with water, producing H + HCO(O)Cl, Cl + HC(O)OH, HCOO + HCl, and HCO + HOCl. Results indicate that the formation of HCO + HOCl is predominant both in the water-free and water-involved cases. In the absence of water, all the reaction paths proceed through the formation of a transition state, while for some reactions in the presence of water, the products were directly formed via barrierless hydrogen transfer. The rate constant for the formation of HCO + HOCl without water is 2.6 × 10−16 cm3 molecule−1 s−1 at 298.15 K. This rate constant is decreased by 9−12 orders of magnitude in the presence of water. The current calculations hence demonstrate that the CH2O + ClO reaction is impeded by water. View Full-Text
Keywords: radical-molecule reaction; catalytic effect; hydrogen transfer; reaction mechanism; reaction kinetics radical-molecule reaction; catalytic effect; hydrogen transfer; reaction mechanism; reaction kinetics
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Li, J.; Tsona, N.T.; Du, L. The Role of (H2O)1-2 in the CH2O + ClO Gas-Phase Reaction. Molecules 2018, 23, 2240.

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