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Volume 8, Issue 3
Theoretical Study on Chemospecificity of CF3SO3CF2CF3 + F− Reactions

Li Guo & Yulong Xu

DOI: 10.4208/jams.102217.121217a

J. At. Mol. Sci., 8 (2017), pp. 146-151.

Published online: 2017-08

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  • Abstract

DFT and ab initio methods are used to investigate why the reaction, C(1)F3S(2)O2O(3)C(4)F2C(5)F3 + F−, results in the S-O cleavage chemospecifically. Three SN2 channels, i.e. S-O cleavage and back- and frontside of C-O scission are predicted to occur. The F(11) and F(12) atoms of the C(4)F2 group play the multiple roles in three paths. Multi-membered rings are formed in C-O rupture mechanisms due to the neighboring effect. The rate of S-O scission reaction is 1031 time as large as the rates of C-O rupture reactions. It is the combination of the irreversibility and the huge rate ratios to determine that S-O cleavage is chemospecific. This conclusion agrees well with the experimental results.

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  • Copyright

COPYRIGHT: © Global Science Press

  • Email address

guoli7@mail.sysu.edu.cn (Li Guo)

yulongxu@163.com (Yulong Xu)

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@Article{JAMS-8-146, author = {Guo , Li and Xu , Yulong}, title = {Theoretical Study on Chemospecificity of CF3SO3CF2CF3 + F− Reactions}, journal = {Journal of Atomic and Molecular Sciences}, year = {2017}, volume = {8}, number = {3}, pages = {146--151}, abstract = {

DFT and ab initio methods are used to investigate why the reaction, C(1)F3S(2)O2O(3)C(4)F2C(5)F3 + F−, results in the S-O cleavage chemospecifically. Three SN2 channels, i.e. S-O cleavage and back- and frontside of C-O scission are predicted to occur. The F(11) and F(12) atoms of the C(4)F2 group play the multiple roles in three paths. Multi-membered rings are formed in C-O rupture mechanisms due to the neighboring effect. The rate of S-O scission reaction is 1031 time as large as the rates of C-O rupture reactions. It is the combination of the irreversibility and the huge rate ratios to determine that S-O cleavage is chemospecific. This conclusion agrees well with the experimental results.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.102217.121217a}, url = {http://global-sci.org/intro/article_detail/jams/12558.html} }
TY - JOUR T1 - Theoretical Study on Chemospecificity of CF3SO3CF2CF3 + F− Reactions AU - Guo , Li AU - Xu , Yulong JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 146 EP - 151 PY - 2017 DA - 2017/08 SN - 8 DO - http://doi.org/10.4208/jams.102217.121217a UR - https://global-sci.org/intro/article_detail/jams/12558.html KW - AB -

DFT and ab initio methods are used to investigate why the reaction, C(1)F3S(2)O2O(3)C(4)F2C(5)F3 + F−, results in the S-O cleavage chemospecifically. Three SN2 channels, i.e. S-O cleavage and back- and frontside of C-O scission are predicted to occur. The F(11) and F(12) atoms of the C(4)F2 group play the multiple roles in three paths. Multi-membered rings are formed in C-O rupture mechanisms due to the neighboring effect. The rate of S-O scission reaction is 1031 time as large as the rates of C-O rupture reactions. It is the combination of the irreversibility and the huge rate ratios to determine that S-O cleavage is chemospecific. This conclusion agrees well with the experimental results.

Guo , Li and Xu , Yulong. (2017). Theoretical Study on Chemospecificity of CF3SO3CF2CF3 + F− Reactions. Journal of Atomic and Molecular Sciences. 8 (3). 146-151. doi:10.4208/jams.102217.121217a
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