气候变化领域集成服务门户(CCPortal): Estimation of rate coefficients for the reactions of 3with unsaturated organic compounds for use in automated mechanism construction

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DOI	10.5194/acp-20-12921-2020
	Estimation of rate coefficients for the reactions of 3with unsaturated organic compounds for use in automated mechanism construction
	Jenkin M.E.; Valorso R.; Aumont B.; J. Newland M.; Rickard A.R.
发表日期	2020
ISSN	16807316
起始页码	12921
结束页码	12937
卷号	20 期号:21
英文摘要	Reaction with ozone (3) is an important removal process for unsaturated volatile organic compounds (VOCs) in the atmosphere. Rate coefficients for reactions of 3with VOCs are therefore essential parameters for chemical mechanisms used in chemistry transport models. Updated and extended structure-activity relationship (SAR) methods are presented for the reactions of 3with mono- and polyunsaturated organic compounds. The methods are optimized using a preferred set of data including reactions of 3with 221 unsaturated compounds. For conjugated dialkene structures, site-specific rates are defined, and for isolated polyalkenes rates are defined for each double bond to determine the branching ratios for primary ozonide formation. The information can therefore guide the representation of the 3reactions in the next generation of explicit detailed chemical mechanisms. © 2020 EDP Sciences. All rights reserved.
语种	英语
scopus关键词	automation; chemical reaction; estimation method; organic compound; reaction rate; unsaturated medium
来源期刊	Atmospheric Chemistry and Physics
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/143847
作者单位	Atmospheric Chemistry Services, Okehampton, Devon, EX20 4QB, United Kingdom; Lisa, Umr Cnrs 7583, Université Paris-Est Créteil, Université de Paris, Institut Pierre Simon Laplace (IPSL), Créteil, France; Wolfson Atmospheric Chemistry Laboratories, Department of Chemistry, University of York, York, YO10 5DD, United Kingdom; National Centre for Atmospheric Science, University of York, York, YO10 5DD, United Kingdom
推荐引用方式 GB/T 7714	Jenkin M.E.,Valorso R.,Aumont B.,et al. Estimation of rate coefficients for the reactions of 3with unsaturated organic compounds for use in automated mechanism construction[J],2020,20(21).
APA	Jenkin M.E.,Valorso R.,Aumont B.,J. Newland M.,&Rickard A.R..(2020).Estimation of rate coefficients for the reactions of 3with unsaturated organic compounds for use in automated mechanism construction.Atmospheric Chemistry and Physics,20(21).
MLA	Jenkin M.E.,et al."Estimation of rate coefficients for the reactions of 3with unsaturated organic compounds for use in automated mechanism construction".Atmospheric Chemistry and Physics 20.21(2020).