Catalytic hydrolyses of trifluoroacetyl fluoride by water

doi:10.1016/j.cplett.2018.10.038

	Catalytic hydrolyses of trifluoroacetyl fluoride by water
	Song, Xinli
刊名	CHEMICAL PHYSICS LETTERS
	2018-12-01
卷号	713 页码:137-144
关键词	Trifluoroacetyl fluoride Hydrolysis mechanism CBS-QB3 Solvent effect
ISSN号	0009-2614
DOI	10.1016/j.cplett.2018.10.038
英文摘要	The gas-phase hydrolyses of CF3COF catalyzed by water have been theoretically investigated at the CBS-QB3 level, in which up to four water molecules are considered explicitly and the effect of water bulk solvent is also considered within the polarizable continuum model (PCM). Both stepwise and concerted pathways are identified for hydrolyses of CF3COF, which are competitive with the increasing number of the water molecules. The activation Gibbs free energies are decreased from about 40 kcal mol(-1) to 20 kcal mol(-1) due to the catalytic effect of water molecules.
资助项目	National Natural Science Foundation of China[21503270]
WOS关键词	GAS-PHASE HYDROLYSIS ; MODEL
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000451062100022
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/13567]
专题	中国科学院武汉物理与数学研究所
通讯作者	Song, Xinli
作者单位	Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan 430071, Hubei, Peoples R China
推荐引用方式 GB/T 7714	Song, Xinli. Catalytic hydrolyses of trifluoroacetyl fluoride by water[J]. CHEMICAL PHYSICS LETTERS,2018,713:137-144.
APA	Song, Xinli.(2018).Catalytic hydrolyses of trifluoroacetyl fluoride by water.CHEMICAL PHYSICS LETTERS,713,137-144.
MLA	Song, Xinli."Catalytic hydrolyses of trifluoroacetyl fluoride by water".CHEMICAL PHYSICS LETTERS 713(2018):137-144.