globalchange  > 过去全球变化的重建
DOI: 10.1002/slct.201900006
WOS记录号: WOS:000471812400003
论文题名:
A Dual Level Direct Dynamics Study for the Reaction of CF2=CHCF3 (HFC-1225zc) and CF2=CHCF2CF3 (HFC-1327cz) towards OH Radicals
作者: Gupta, Parth; Rajakumar, Balla
通讯作者: Rajakumar, Balla
刊名: CHEMISTRYSELECT
ISSN: 2365-6549
出版年: 2019
卷: 4, 期:17, 页码:4827-4838
语种: 英语
英文关键词: ab initio calculations ; atmospheric chemistry ; GWP ; HFOs ; Lifetimes ; POCP
WOS关键词: GLOBAL WARMING POTENTIALS ; ABSORPTION CROSS-SECTIONS ; OZONE CREATION POTENTIALS ; GAS-PHASE REACTIONS ; ATMOSPHERIC CHEMISTRY ; RATE CONSTANTS ; RATE COEFFICIENTS ; CHLORINE ATOMS ; CL-ATOMS ; KINETICS
WOS学科分类: Chemistry, Multidisciplinary
WOS研究方向: Chemistry
英文摘要:

Long carbon-chain framework Hydrofluoroolefin (HFOs) systems are considered to be successful alternatives to the routine Hydrofluorocarbons (HFCs). The influence of these HFOs can be understood based on their chemical interaction(s) with the atmospheric oxidants. Therefore, to better assess the impact of HFC-1225zc and HFC-1327cz on the Earth's atmosphere, kinetics was investigated with atmosphere's most powerful oxidant, OH radical, in the temperature range of 200-400K using the CCSD(T)/cc-pVTZ//M062x/6-31+G(d,p) level of theory. Temperature dependent hindered-rotor corrected rate coefficients for the corresponding OH-addition and H-abstraction channels were determined using the dual-level direct dynamics with the Interpolated Single Point Energy method (VTST/ISPE) in conjunction with the Small-Curvature Tunneling (SCT) corrections. Among the two channels studied, addition channels played an essential role in determining the global reactivity of these HFOs. The global rate coefficients (in 10(-13)cm(3) molecule(-1) sec(-1)) obtained at 298K are; k(CF2=CHCF3+OH)=9.41 and k(CF2=CHCF2CF3+OH)=9.11 respectively. COF2, CF3CHO, CF3COCF2OH, CF3CF2CH(F)O, CF3COOH and CF3CF2COOH are the major products formed via the possible O-2-NOx initiated product degradation mechanism for these HFOs. The atmospheric lifetimes for these molecules were found to be 31 and 14days respectively. Radiative Efficiencies (REs), Global-Warming Potentials (GWPs), and Photochemical Ozone Creation Potentials (POCPs) are also reported as part of this work.


Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/138229
Appears in Collections:过去全球变化的重建

Files in This Item:

There are no files associated with this item.


作者单位: Indian Inst Technol Madras, Dept Chem, Chennai 600036, Tamil Nadu, India

Recommended Citation:
Gupta, Parth,Rajakumar, Balla. A Dual Level Direct Dynamics Study for the Reaction of CF2=CHCF3 (HFC-1225zc) and CF2=CHCF2CF3 (HFC-1327cz) towards OH Radicals[J]. CHEMISTRYSELECT,2019-01-01,4(17):4827-4838
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[Gupta, Parth]'s Articles
[Rajakumar, Balla]'s Articles
百度学术
Similar articles in Baidu Scholar
[Gupta, Parth]'s Articles
[Rajakumar, Balla]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[Gupta, Parth]‘s Articles
[Rajakumar, Balla]‘s Articles
Related Copyright Policies
Null
收藏/分享
所有评论 (0)
暂无评论
 

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.