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Preparation of DMMTAV and DMDTAV Using DMAV for Environmental Applications: Synthesis, Purification, and Confirmation
Published on: March 9, 2018
DFT study of trichloroethene reaction with permanganate in aqueous solution
Paweł Adamczyk1, Agnieszka Dybala-Defratyka, Piotr Paneth
1Institute of Applied Radiation Chemistry, Faculty of Chemistry, Technical University of Lodz , Zeromskiego 116, 90-924 Lodz, Poland.
Abstract:
The mechanism of the environmentally important reaction between permanganate anion and trichloroethene (TCE) has been studied theoretically using modern DFT functional. It has been shown that IEFPCM/M05-2X/aug-cc-pVDZ theory level yields activation parameters and carbon isotopic fractionation factor in excellent agreement with the experimental data. Obtained results indicate that this reaction proceeds via the 3+2 mechanism with a very early transition state, in which the new C-O bonds are formed only in about 20%. An alternative, stepwise mechanism that involves initial formation of a single new C-O bond and a C-Mn bond, followed by rearrangement to the permanganate-TCE adduct, has been found to be more energetically demanding and in disagreement with the experimental isotopic fractionation.
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