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Studies on density function theory for the F-+CF(3)SO(3)CF(2)CF(3)S(N)2 reaction
Gao, HW; Zhou, ZY; Yu, ZH
2002-09-23
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume364Issue:1-2Pages:18-26
AbstractThe reaction mechanism of the sulfur oxygen and/or carbon oxygen bond breaking in sulfonates during nucleophilic substitution has been studied using DFT (B3LYP) method at 6-31G level. Through the analysis of the kinetics and thermodynamics, we conclude that halide ion (F-) easily attacks the sulfur atom of perfluoroalkanesulfonic ester, causing the S-O bond cleavage to give CF3SO2F and -OCF2CF3. In contrast to the S-O bond cleavage it has been found that the C-O bond scission in perfluoroalkanesulfonic ester is difficult to take place. This conclusion is in good agreement with experiment. (C) 2002 Elsevier Science B.V. All rights reserved.
Indexed BySCI
Language英语
WOS IDWOS:000178278000003
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/79496
Collection中国科学院化学研究所
Corresponding AuthorGao, HW
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
2.Qufu Normal Univ, Dept Chem, Shandong 273165, Qufu, Peoples R China
3.Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China
Recommended Citation
GB/T 7714
Gao, HW,Zhou, ZY,Yu, ZH. Studies on density function theory for the F-+CF(3)SO(3)CF(2)CF(3)S(N)2 reaction[J]. CHEMICAL PHYSICS LETTERS,2002,364(1-2):18-26.
APA Gao, HW,Zhou, ZY,&Yu, ZH.(2002).Studies on density function theory for the F-+CF(3)SO(3)CF(2)CF(3)S(N)2 reaction.CHEMICAL PHYSICS LETTERS,364(1-2),18-26.
MLA Gao, HW,et al."Studies on density function theory for the F-+CF(3)SO(3)CF(2)CF(3)S(N)2 reaction".CHEMICAL PHYSICS LETTERS 364.1-2(2002):18-26.
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