globalchange  > 过去全球变化的重建
DOI: 10.1002/slct.201901571
WOS记录号: WOS:000473201200014
论文题名:
Kinetics of Reactions of CHF2CF2CH2OH with Cl Atoms and CHF2CF2CHO with OH Radicals and Atmospheric Degradation Pathways of CHF2CF2CH2OH: A Theoretical Investigation
作者: Baidya, Bidisha; Lily, Makroni; Chandra, Asit K.
通讯作者: Chandra, Asit K.
刊名: CHEMISTRYSELECT
ISSN: 2365-6549
出版年: 2019
卷: 4, 期:24, 页码:7134-7143
语种: 英语
英文关键词: Atmospheric Lifetime ; Chlorine atoms ; 2,2,3,3-tetrafluoro propanol ; 2,2,3,3-tetrafluoro propanal ; Global Warming Potential ; H-abstraction ; OH radical
WOS关键词: GLOBAL WARMING POTENTIALS ; TEMPERATURE-DEPENDENCE ; ABSTRACTION REACTION ; MOLECULAR CHLORINE ; RATE COEFFICIENTS ; RATE CONSTANTS ; CHEMISTRY ; MECHANISM ; CF3CF2CF2CH2OH ; CF3CF2CH2OH
WOS学科分类: Chemistry, Multidisciplinary
WOS研究方向: Chemistry
英文摘要:

The H-abstraction reaction between CHF2CF2CH2OH and Cl atoms has been systematically investigated using ab initio CCSD(T)//MP2/6-311++G(d,p) method along with kinetic calculations using conventional transition state theory and Eckart's tunelling corrections. The rate coefficients for the titled reaction are reported over a temperature range of 250-500 K and found to agree quite well with the available experimental values. The computed thermochemical data and branching ratios indicate that H-abstraction from the -CH2- site is the most favorable reaction channel. The atmospheric oxidative degradation pathways for CHF2CF2CH2OH has been explored for the first time using (P)MP2/6-311++G(d,p) method. The reaction of the primary oxidation product CHF2CF2CHO, generated from the reaction of CHF2CF2CHOH radical with atmospheric O-2, with OH radical has also been investigated for the first time using the same techniques. The calculated rate coefficient for CHF2CF2CHO +OH reaction agrees quite well with the value estimated from the structure-reactivity relationship. Effective atmospheric lifetime and Global Warming Potential (GWP) of CHF2CF2CH2OH and CHF2CF2CHO are also reported.


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被引频次[WOS]:1   [查看WOS记录]     [查看WOS中相关记录]
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/140633
Appears in Collections:过去全球变化的重建

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作者单位: North Eastern Hill Univ, Dept Chem, Shillong, Meghalaya, India

Recommended Citation:
Baidya, Bidisha,Lily, Makroni,Chandra, Asit K.. Kinetics of Reactions of CHF2CF2CH2OH with Cl Atoms and CHF2CF2CHO with OH Radicals and Atmospheric Degradation Pathways of CHF2CF2CH2OH: A Theoretical Investigation[J]. CHEMISTRYSELECT,2019-01-01,4(24):7134-7143
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