Elucidating the toluene formation mechanism in the reaction of propargyl radical with 1,3-butadiene

Jin, Jian; Xie, Changsheng; Gao, Junying; Wang, Hong; Zhang, Jinyang; Zhao, Yong; Min, Gao; Ma, Jianzhong; Wang, Zhandong; Guan, Jian

doi:10.1039/d3cp01061a

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp01061a

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Elucidating the toluene formation mechanism in the reaction of propargyl radical with 1,3-butadiene

Jian Jin

Changsheng Xie

Junying Gao

et al.

Abstract: Toluene is one of the simplest mono-substituted benzene derivatives and the first aromatic ring to form polycyclic aromatic hydrocarbons (PAHs) and soot. However, there is a lack of critical understanding...

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2024

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Cited by 3 publications

References 46 publications

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Probing the Reaction of Propargyl Radical with Molecular Oxygen by Synchrotron VUV Photoionization Mass Spectrometry

Xu,

Zhang,

Liu

et al. 2024

J. Phys. Chem. A

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Self-reaction of propargyl (C 3 H 3 ) radical is the main pathway to benzene, the formation of which is the rate-controlling step toward the formation of polycyclic aromatic hydrocarbons (PAHs) and soot. Oxidation of C 3 H 3 is a promising strategy to inhibit the formation of hazardous PAHs and soot. In the present study, we studied the C 3 H 3 + O 2 reaction from 650 to 1100 K in a laminar flow reactor and identified the intermediates and products by synchrotron VUV photoionization mass spectrometry. 2-Propynal, ethenone, formaldehyde, CO, CO 2 , C 2 H 2 , C 2 H 4 , and C 3 O 2 were identified. Among them, 2-propynal, ethenone, and formaldehyde provided direct evidence for the branching reaction of C

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Probing the Reaction of Propargyl Radical with Molecular Oxygen by Synchrotron VUV Photoionization Mass Spectrometry

Xu,

Zhang,

Liu

et al. 2024

J. Phys. Chem. A

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Combining synchrotron vacuum-ultraviolet photoionization mass spectrometry and gas chromatography–mass spectrometry for isomer-specific mechanistic analysis with application to the benzyl self-reaction

Xu,

Wang,

Zhang

et al. 2024

Nat Commun

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Elucidating the formation mechanism of polycyclic aromatic hydrocarbons (PAHs) is crucial to understand processes in the contexts of combustion, environmental science, astrochemistry, and nanomaterials synthesis. An excited electronic-state pathway has been proposed to account for the formation of 14π aromatic anthracene in the benzyl ( b -C 7 H 7 ) self-reaction. Here, to improve our understanding of anthracene formation, we investigate C 7 H 7 bimolecular reactions in a tubular SiC microreactor through an isomer-resolved method that combines in situ synchrotron-radiation VUV photoionization mass spectrometry and ex-situ gas chromatography–mass spectrometry. We observe the formation of o -tolyl ( o -C 7 H 7 ) radical isomer, and identify several C 14 H 10 products (diphenylacetylene, phenanthrene and anthracene) and key C 14 H 14 and C 14 H 12 intermediates. These isomer-specific results support the occurrence of reactions on the electronic ground-state potential energy surface, with no evidence for key intermediates of the proposed excited-state pathway as the key pathway. Furthermore, theoretical calculations unveil new facile reaction pathways that may contribute to the enhanced production of anthracene, and these mechanistic findings are further substantiated by pyrolysis experiments. The results add insight into the molecular formation of PAHs in C 7 H 7 bimolecular reaction, and contribute to establishing accurate models to predict PAH chemistry in diverse laboratory, environmental, and extraterrestrial contexts.

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Temporal Variation and Industry-Specific Differences of the Use of Volatile Organic Compounds from 2018 to 2023 and Their Health Risks in a Typical Industrially Concentrated Area in South China

Guo,

Zhu,

Zhang

et al. 2024

Toxics

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The risk of occupational exposure to organic solvents varies across industries due to factors such as processing materials, ventilation conditions, and exposure duration. Given the dynamic nature of organic solvent use and occupational exposures, continuous monitoring and analysis are essential for identifying high-risk hazards and developing targeted prevention strategies. Therefore, this study aims to analyze the use of organic solvents and volatile organic compounds (VOCs) in different industries in Bao’an District, Shenzhen, China, from 2018 to 2023, to understand their temporal variation and industry-specific differences and to identify high-risk occupational hazards. This study includes 1335 organic solvent samples, used by 414 different industry enterprises, and 1554 air samples. The result shows that the usage of organic solvents in various industries decreased with the outbreak of the pandemic and, conversely, increased as the situation improved. The most frequently detected volatile components in organic solvents were alkanes, followed by aromatic hydrocarbons. The ratios of the detection frequency of VOCs to the total number of detected categories increased year by year after 2020, indicating a tendency towards reduction and concentration of the types of organic solvents used in industrial production. Among the 8 high-risk VOCs, toluene (22.5%), n-hexane (22.0%), xylene (16.1%), and ethylbenzene (15.3%) have relatively high detection rates, suggesting that they need to be focused on in occupational health. Through air samples, the results show that trichloroethylene and xylene pose a high risk to human health (HQ > 1). We recommend that industry should strengthen monitoring of these two VOCs.

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Elucidating the toluene formation mechanism in the reaction of propargyl radical with 1,3-butadiene

Abstract: Toluene is one of the simplest mono-substituted benzene derivatives and the first aromatic ring to form polycyclic aromatic hydrocarbons (PAHs) and soot. However, there is a lack of critical understanding...

Cited by 3 publications

References 46 publications

Probing the Reaction of Propargyl Radical with Molecular Oxygen by Synchrotron VUV Photoionization Mass Spectrometry

Probing the Reaction of Propargyl Radical with Molecular Oxygen by Synchrotron VUV Photoionization Mass Spectrometry

Combining synchrotron vacuum-ultraviolet photoionization mass spectrometry and gas chromatography–mass spectrometry for isomer-specific mechanistic analysis with application to the benzyl self-reaction

Temporal Variation and Industry-Specific Differences of the Use of Volatile Organic Compounds from 2018 to 2023 and Their Health Risks in a Typical Industrially Concentrated Area in South China

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