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Open AccessArticle

Computational Study of the Dissociation Reactions of Secondary Ozonide

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Department of Chemistry, University of Jordan, Amman 11942, Jordan
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Department of Chemistry, Memorial University, St. John’s, NL A1B 3X7, Canada
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Department of Chemical and Petroleum Engineering, United Arab Emirates University, Sheikh Khalifa bin Zayed Street, Al-Ain 15551, UAE
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Author to whom correspondence should be addressed.
Atmosphere 2020, 11(1), 100; https://doi.org/10.3390/atmos11010100
Received: 12 December 2019 / Revised: 3 January 2020 / Accepted: 4 January 2020 / Published: 15 January 2020
(This article belongs to the Section Aerosols)
This contribution presents a comprehensive computational study on the reactions of secondary ozonide (SOZ) with ammonia and water molecules. The mechanisms were studied in both a vacuum and the aqueous medium. All the molecular geometries were optimized using the B3LYP functional in conjunction with several basis sets. M06-2X, APFD, and ωB97XD functionals with the full basis set were also used. In addition, single-point energy calculations were performed with the G4MP2 and G3MP2 methods. Five different mechanistic pathways were studied for the reaction of SOZ with ammonia and water molecules. The most plausible mechanism for the reaction of SOZ with ammonia yields HC(O)OH, NH3, and HCHO as products, with ammonia herein acting as a mediator. This pathway is exothermic and exergonic, with an overall barrier height of only 157 kJ mol−1 using the G3MP2 method. All the reaction pathways between SOZ and water molecules are endothermic and endergonic reactions. The most likely reaction pathway for the reaction of SOZ with water involves a water dimer, in which the second water molecule acts as a mediator, with an overall barrier height of only 135 kJ mol−1 using the G3MP2 method. Solvent effects were found to incur a significant reduction in activation energies. When the second H2O molecule acts as a mediator in the reaction of SOZ with water, the barrier height of the rate-determining step state decreases significantly. View Full-Text
Keywords: secondary ozonide; primary ozonide; ammonia; ozonolysis secondary ozonide; primary ozonide; ammonia; ozonolysis
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MDPI and ACS Style

Almatarneh, M.H.; Alrebei, S.F.; Altarawneh, M.; Zhao, Y.; Abu-Saleh, A. .-A. Computational Study of the Dissociation Reactions of Secondary Ozonide. Atmosphere 2020, 11, 100.

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