气候变化领域集成服务门户(CCPortal): Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical, fate of CH2FC•HOH radical and ozone formation potential

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DOI	10.1016/j.atmosenv.2021.118247
	Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical, fate of CH2FC•HOH radical and ozone formation potential
	Lily M.; Hynniewta S.; Muthiah B.; Wang W.; Chandra A.K.; Liu F.
发表日期	2021
ISSN	1352-2310
卷号	249
英文摘要	Quantum chemical calculations on the gas-phase H-abstraction reactions of CH2FCH2OH with OH radical were performed using the CCSD(T)//M06-2X/Aug-cc-pVTZ method. The rate coefficients were evaluated using the VTST−ISPE method incorporating small curvature tunnelling (SCT) correction. The orientation of F and –OH groups plays a major role in the reactivity of the CH2FCH2OH compound. The calculated rate coefficient k(CH2FCH2OH + OH) = 6.73 × 10−13 cm3 molecule−1 s−1 at 298K is in close agreement with the reported experimental result. Atmospheric lifetime and Global Warming Potential at a 100-year time horizon of CH2FCH2OH are reported. Atmospheric loss processes of CH2FC•HOH radical through several competing reaction channels are discussed. Rate coefficient values of the primary oxidation products: CH2FCOOH + OH = 5.63 × 10−14 and CH2FCHO + OH = 2.49 × 10−12 cm3 molecule−1 s−1 were reported for the first time. Regeneration of hydroxyl radical (OH) from the degradation reaction of CH2FC•HOH along with the ozone formation potential in the troposphere are deliberated. © 2021 Elsevier Ltd
关键词	Criegee intermediate Fluorinated alcohol Global warming potential OH Regeneration Ozone potential formation Smog Tunnelling effect
语种	英语
scopus关键词	Free radicals; Global warming; Molecules; Ozone; Quantum chemistry; Atmospheric lifetime; Atmospheric reactions; Degradation reaction; Global warming potential; Hydroxyl radicals; Oxidation products; Ozone formation potentials; Quantum chemical calculations; Atmospheric chemistry; 2 fluoroethanol; 2,2 difluoroethanol; alcohol; chlorofluorocarbon; fluorinated hydrocarbon; hydroxyl radical; nitrogen oxide; organic compound; ozone; peroxy radical; trifluoroethanol; unclassified drug; volatile organic compound; atmospheric chemistry; experimental study; gas flow; hydroxyl radical; methane; molecular analysis; ozone; quantum mechanics; Article; atmosphere; calculation; chemical reaction; clinical evaluation; controlled study; correlation coefficient; degradation kinetics; diagnostic test; diagnostic value; fluorination; greenhouse effect; greenhouse gas; hydrogen bond; molecule; oxidation kinetics; priority journal; quantum chemistry; reaction analysis; troposphere
来源期刊	ATMOSPHERIC ENVIRONMENT
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/248545
作者单位	Key Laboratory of Applied Surface and Colloid Chemistry of Ministry of Education, Key Laboratory For Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi'an, Shaanxi 710119, China; Department of Chemistry, North-Eastern Hill University, Shillong, 793 022, India; Department of Chemistry, National Taiwan University, Taipei, 10617, Taiwan
推荐引用方式 GB/T 7714	Lily M.,Hynniewta S.,Muthiah B.,等. Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical, fate of CH2FC•HOH radical and ozone formation potential[J],2021,249.
APA	Lily M.,Hynniewta S.,Muthiah B.,Wang W.,Chandra A.K.,&Liu F..(2021).Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical, fate of CH2FC•HOH radical and ozone formation potential.ATMOSPHERIC ENVIRONMENT,249.
MLA	Lily M.,et al."Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical, fate of CH2FC•HOH radical and ozone formation potential".ATMOSPHERIC ENVIRONMENT 249(2021).