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| DOI | 10.1016/j.atmosenv.2020.117306 |
| Temperature dependent kinetic study of the gas phase reaction of ozone with 1-penten-3-ol, cis-2-penten-1-ol and trans-3-hexen-1-ol: Experimental and theoretical data | |
| Kalalian C.; El Dib G.; Singh H.J.; Rao P.K.; Roth E.; Chakir A. | |
| 发表日期 | 2020 |
| ISSN | 1352-2310 |
| 卷号 | 223 |
| 英文摘要 | C5 and C6 unsaturated alcohols are a family of biogenic volatile organic compounds (BVOC) emitted in the atmosphere from vegetation in response to their injuries. In this work, we report the first temperature dependent rate constants for the reaction of three unsaturated alcohols: 1-penten-3-ol (1P3OL), cis-2-penten-1-ol (c-2P1OL) and tran-3-hexen-1-ol (t-3H1OL) with ozone in a pyrex reactor coupled to a FTIR spectrometer and to a GC/MS at four different temperatures (273, 298, 313 and 333 K), at atmospheric pressure, using a relative method. The Arrhenius expressions obtained are (cm3 molecule−1 s−1): The studied reactions were also explored theoretically using computational methods based on quantum chemical theory characterizing the intermediates, transition states and the subsequent formation of reaction products. The rate constants were calculated at room temperature employing a modified transition-state theory (MTST). Both results obtained experimentally and theoretically, were discussed in terms of structure-reactivity relationships and temperature dependence. Tropospheric lifetimes of the investigated species with respect to ozone are calculated. The obtained results showed that these species are not persistent towards ozonolysis process. © 2020 Elsevier Ltd |
| 关键词 | Biogenic volatile organic compounds (BVOC)DFT methodOzonolysisRate constantsTropospheric lifetimesUnsaturated alcohols |
| 语种 | 英语 |
| scopus关键词 | Alcohols; Atmospheric pressure; Computation theory; Ozone; Phase interfaces; Quantum chemistry; Quantum theory; Rate constants; Reaction intermediates; Temperature distribution; Troposphere; Unsaturated compounds; Volatile organic compounds; Biogenic volatile organic compounds; DFT method; Ozonolysis; Tropospheric lifetime; Unsaturated alcohols; Atmospheric temperature; 1 penten 3 ol; cis 2 penten 1 ol; element; ozone; trans 3 hexen 1 ol; unclassified drug; alcohol; atmospheric chemistry; chemical reaction; gas phase reaction; ozone; reaction kinetics; temperature effect; volatile organic compound; Article; atmospheric pressure; experimental study; Fourier transform infrared spectroscopy; gas; kinetic parameters; mass fragmentography; priority journal; room temperature; structure activity relation; temperature dependence; temperature sensitivity; theoretical study |
| 来源期刊 | ATMOSPHERIC ENVIRONMENT
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| 文献类型 | 期刊论文 |
| 条目标识符 | http://gcip.llas.ac.cn/handle/2XKMVOVA/249336 |
| 作者单位 | Groupe de Spectrométrie Moléculaire et Atmosphérique GSMA, UMR CNRS 7331, Université de Reims, Moulin de la Housse B.P. 1039, 51687, Reims, Cedex 2, France; Univ Rennes, CNRS, IPR (Institut de Physique de Rennes) -UMR 6251, Rennes, F-35000, France; Department of Chemistry, D.D.U. Gorakhpur University, Gorakhpur, 273009, India |
| 推荐引用方式 GB/T 7714 | Kalalian C.,El Dib G.,Singh H.J.,et al. Temperature dependent kinetic study of the gas phase reaction of ozone with 1-penten-3-ol, cis-2-penten-1-ol and trans-3-hexen-1-ol: Experimental and theoretical data[J],2020,223. |
| APA | Kalalian C.,El Dib G.,Singh H.J.,Rao P.K.,Roth E.,&Chakir A..(2020).Temperature dependent kinetic study of the gas phase reaction of ozone with 1-penten-3-ol, cis-2-penten-1-ol and trans-3-hexen-1-ol: Experimental and theoretical data.ATMOSPHERIC ENVIRONMENT,223. |
| MLA | Kalalian C.,et al."Temperature dependent kinetic study of the gas phase reaction of ozone with 1-penten-3-ol, cis-2-penten-1-ol and trans-3-hexen-1-ol: Experimental and theoretical data".ATMOSPHERIC ENVIRONMENT 223(2020). |
| 条目包含的文件 | 条目无相关文件。 | |||||
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