TY - JOUR
T1 - 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
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 - <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>