The gas‐phase ozonolysis reaction of methylbutenol: A mechanistic study

Almatarneh, Mansour H.; Elayan, Ismael A.; Abu‐Saleh, Abd Al‐Aziz A.; Altarawneh, Mohammednoor; Ariya, Parisa A.

doi:10.1002/qua.25888

Cited by 8 publications

(5 citation statements)

References 83 publications

(159 reference statements)

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“…The theoretical work by Jørgensen and Gross afforded an insight into the experimental work of Naa and co-workers by surveying plausible, pertinent reaction mechanisms [18]. Moreover, our previous work on ozonolysis reactions provided good initial guesses that helped us attain a complete picture about the proposed mechanisms for this study [7,[19][20][21][22][23].…”

Section: Introductionmentioning

confidence: 89%

Computational Study of the Dissociation Reactions of Secondary Ozonide

et al. 2020

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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.

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Section: Introductionmentioning

confidence: 89%

Computational Study of the Dissociation Reactions of Secondary Ozonide

et al. 2020

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“…48 In the absence of a more accurate but expensive and laborious techniques like laser-induced fluorescence (LIF), fluorescence assay by gas expansion (FAGE), and chemical ionization mass spectrometry (CIMS), this method could provide consistent results. 49 Both methods provide reliable data and can be used for rate coefficient determinations in ozonolysis reactions. The scavenger method is commonly used in kinetic studies, as it limits interferences from OH radical reactions.…”

Section: Rate Coefficients Of O 3 Reactions With the Unsaturated Alco...mentioning

confidence: 99%

Gas-Phase Reaction Kinetic Study of a Series of Methyl-Butenols with Ozone under Atmospherically Relevant Conditions

Rusu (Vasilache),

Roman,

Bejan

et al. 2024

J. Phys. Chem. A

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Methyl-butenols are a category of oxygenated biogenic volatile organic compounds emitted by plants as part of their natural metabolic processes. This study examines the gas-phase reactions of ozone (O 3 ) with five methylbutenols (2-methyl-3-buten-2-ol, 3-methyl-2-buten-1-ol, 3-methyl-3-buten-1-ol, 2methyl-3-buten-1-ol, and 3-methyl-3-buten-2-ol) under atmospheric conditions at a temperature of (298 ± 2) K and pressure of (1000 ± 10) mbar. The experimental values for the gas-phase reaction rate coefficients obtained in this study, by using the relative rate method, are as follows (in cm 3 molecule −1 s −1 ): 4.25 ± 0.29) × 10 −18 , and k(3-methyl-3-buten-2-ol + O 3 ) = (62.9 ± 6.8) × 10 −18 . The results are discussed in detail, with particular emphasis on the degree and type of substitutions of the double bond. The determined rate coefficient values are also compared to the available literature data and with estimates of the structure−activity relationship. Additionally, the atmospheric implications toward the tropospheric lifetime and photochemical ozone generation potential for the investigated compounds are provided, which highlight the atmospheric impact of methyl-butenol decomposition into the lower atmosphere.

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“…The atmospheric chemistry of biogenic volatile organic compounds (BVOCs) received a large interest in the last decades. − In particular, there is ongoing research in the atmospheric chemistry of methyl-butenols (MBOs) due to their reactivity toward the main atmospheric oxidants (OH radicals, O 3 , NO 3 radicals, or Cl atoms) − and due to their importance in photo-oxidants formation in the lower atmosphere …”

Section: Introductionmentioning

confidence: 99%

Gas-Phase Kinetic Investigation of the OH-Initiated Oxidation of a Series of Methyl-Butenols under Simulated Atmospheric Conditions

Rusu (Vasilache),

Roman,

Bejan

et al. 2024

J. Phys. Chem. A

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The gas‐phase ozonolysis reaction of methylbutenol: A mechanistic study

Cited by 8 publications

References 83 publications

Computational Study of the Dissociation Reactions of Secondary Ozonide

Computational Study of the Dissociation Reactions of Secondary Ozonide

Gas-Phase Reaction Kinetic Study of a Series of Methyl-Butenols with Ozone under Atmospherically Relevant Conditions

Gas-Phase Kinetic Investigation of the OH-Initiated Oxidation of a Series of Methyl-Butenols under Simulated Atmospheric Conditions

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