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DOI	10.1016/j.jfluchem.2019.04.009
	A theoretical insight on the kinetics for the reaction of (E)-/(Z)-CHF = CF (CF2)(x=1,2)CF3 with OH radicals under tropospheric conditions
	Gupta, Parth; Rajakumar, B.
发表日期	2019
ISSN	0022-1139
EISSN	1873-3328
卷号	222 页码:31-45
英文摘要	Hydrofluoroolefins (HFOs) are the potential replacements to chlorofluorocarbons (CFCs) and hydrochlorofluorocarbons (HCFCs). HFOs are well-known alternates to regular refrigerants and foam expansion agents. The aim of this work is to provide comprehensive description on the environmental acceptability and atmospheric impact of some of these HFOs. In this study, OH-radical initiated photo-degradation of (E)-/(Z)-CHF = CF (CF2)(x=1,2)CF3 was investigated over the temperature range of 200-400 K using CCSD(T)/aug-cc-pVTZ//M062x/6-31 + G(d,p) level of theory. The reaction kinetics was computed using the canonical variational transition state theory (CVT) in conjunction with the small curvature tunneling (SCT) and interpolated single-point energy (ISPE) corrections. A negative temperature-dependent Arrhenius behavior was observed for all the HFO + OH reactions. Various fluorinated aldehydes and acids formed via the interaction of the products with O-2 and NOx are also reported as part of this manuscript. Short lifespans and low global warming potentials (GWPs) furthermore characterized the importance of these HFOs as propitious replacements to high GWP CFCs.
WOS研究方向	Chemistry
来源期刊	JOURNAL OF FLUORINE CHEMISTRY
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/98137
作者单位	Indian Inst Technol, Dept Chem, Chennai 600036, Tamil Nadu, India
推荐引用方式 GB/T 7714	Gupta, Parth,Rajakumar, B.. A theoretical insight on the kinetics for the reaction of (E)-/(Z)-CHF = CF (CF2)(x=1,2)CF3 with OH radicals under tropospheric conditions[J],2019,222:31-45.
APA	Gupta, Parth,&Rajakumar, B..(2019).A theoretical insight on the kinetics for the reaction of (E)-/(Z)-CHF = CF (CF2)(x=1,2)CF3 with OH radicals under tropospheric conditions.JOURNAL OF FLUORINE CHEMISTRY,222,31-45.
MLA	Gupta, Parth,et al."A theoretical insight on the kinetics for the reaction of (E)-/(Z)-CHF = CF (CF2)(x=1,2)CF3 with OH radicals under tropospheric conditions".JOURNAL OF FLUORINE CHEMISTRY 222(2019):31-45.