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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

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

Author:    Li Guo, Yulong Xu

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

Keywords:   

Author Details

Li Guo Email

Yulong Xu Email