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
Year: 2017
Journal of Atomic and Molecular Sciences, Vol. 8 (2017), Iss. 3 : pp. 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.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.102217.121217a
Journal of Atomic and Molecular Sciences, Vol. 8 (2017), Iss. 3 : pp. 146–151
Published online: 2017-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 6