气候变化领域集成服务门户(CCPortal): Atmospheric chemistry of CHF2CF2OCH2CF3: Reactions with Cl atoms, fate of CHF2CF2OC•HCF3 radical, formation of OH radical and Criegee Intermediate

CCPortal

DOI	10.1016/j.atmosenv.2020.117805
	Atmospheric chemistry of CHF2CF2OCH2CF3: Reactions with Cl atoms, fate of CHF2CF2OC•HCF3 radical, formation of OH radical and Criegee Intermediate
	Lily M.; Baidya B.; Wang W.; Liu F.; Chandra A.K.
发表日期	2020
ISSN	1352-2310
卷号	242
英文摘要	The kinetics and mechanism for hydrogen abstraction reactions of CHF2CF2OCH2CF3 with Cl atoms were studied using the DFT-based M06-2X/6-311++G(d,p) quantum chemical method. The thermal rate coefficients for H-abstraction reactions were evaluated by canonical variational transition state theory along with the small curvature tunneling correction over the temperature range of 200–1000 K. A three-parameter model equation has been proposed to describe the temperature variation of rate coefficient as k(CHF2CF2OCH2CF3+Cl) = 5.24 × 10−22T3.2exp(-580/T)(in cm3 molecule−1s−1). Atmospheric lifetime of CHF2CF2OCH2CF3 is estimated to be 3.10 years and global warming potentials at the 100-year time horizon is calculated as 601. The atmospheric fate of generated CHF2CF2OC•HCF3 radical are reported. The rate coefficient values for the reaction of important degradation products like CHF2CF2OCHO and CHF2CF2OOH with OH/Cl are also reported for the first time. Production of OH radicals from the unimolecular decomposition of CHF2CF2OC(OO•)HCF3 peroxy radical and the possible formation of Fluorinated Criegee Intermediate from self-reaction of RO2 radicals are discussed. © 2020 Elsevier Ltd
关键词	CHF2CF2OCHO Cl atoms Fluorinated Criegee intermediate Hydrofluoroethers M06-2X OH formation Variational transition-state theory
语种	英语
scopus关键词	Chlorine; Chlorine compounds; Decomposition; Degradation; Electronic states; Free radicals; Global warming; Quantum chemistry; Reaction intermediates; Canonical variational transition-state theories; Global warming potential; Hydrogen abstraction reaction; Kinetics and mechanism; Quantum-chemical methods; Small-curvature tunneling; Thermal rate coefficients; Unimolecular decompositions; Atmospheric chemistry; hydrogen; hydroxyl radical; peroxy radical; atmospheric chemistry; atmospheric pollution; chlorine; curvature; decomposition; environmental fate; hydrogen; hydroxide; hydroxyl radical; peroxy radical; reaction kinetics; temperature profile; tunneling; Article; chemical reaction; chemical reaction kinetics; decomposition; degradation; environmental impact; priority journal; quantum chemistry; temperature; theoretical study
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/248933
作者单位	Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an, Shaanxi 710119, China; Centre for Advanced Studies in Chemistry, North-Eastern Hill University, Shillong, 793 022, India
推荐引用方式 GB/T 7714	Lily M.,Baidya B.,Wang W.,等. Atmospheric chemistry of CHF2CF2OCH2CF3: Reactions with Cl atoms, fate of CHF2CF2OC•HCF3 radical, formation of OH radical and Criegee Intermediate[J],2020,242.
APA	Lily M.,Baidya B.,Wang W.,Liu F.,&Chandra A.K..(2020).Atmospheric chemistry of CHF2CF2OCH2CF3: Reactions with Cl atoms, fate of CHF2CF2OC•HCF3 radical, formation of OH radical and Criegee Intermediate.ATMOSPHERIC ENVIRONMENT,242.
MLA	Lily M.,et al."Atmospheric chemistry of CHF2CF2OCH2CF3: Reactions with Cl atoms, fate of CHF2CF2OC•HCF3 radical, formation of OH radical and Criegee Intermediate".ATMOSPHERIC ENVIRONMENT 242(2020).