@Article{JAMS-8-3,
author = {Li, Guo and Yulong, Xu},
title = {Theoretical Study on Chemospecificity of CF<sub>3</sub>SO<sub>3</sub>CF<sub>2</sub>CF<sub>3</sub> + F<sup>−</sup> Reactions},
journal = {Journal of Atomic and Molecular Sciences},
year = {2017},
volume = {8},
number = {3},
pages = {146--151},
abstract = {<p style="text-align: justify;">DFT and ab initio methods are used to investigate why the reaction, C(1)F<sub>3</sub>S(2)O<sub>2</sub>O(3)C(4)F<sub>2</sub>C(5)F<sub>3</sub> +
F−, results in the S-O cleavage chemospecifically. Three S<sub>N</sub>2 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)F<sub>2</sub> 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.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.102217.121217a},
url = {https://global-sci.com/article/74222/theoretical-study-on-chemospecificity-of-cfsub3subsosub3subcfsub2subcfsub3sub-fsupsup-reactions}
}