Chemistry Journal of Moldova

DISPOSAL OF POISONOUS ORGANIC HALIDES BY USING THE ELECTROCHEMICAL METHOD: DFT SIMULATION

Author(s):

Tudor Spataru, Francisco Fernandez, Joseph W. Sista, Petru Spataru, Igor Povar


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2016 Volume 11, no.2
Pages: 93-98
Keywords:

poisonous pesticides, organic chlorides, electrochemistry, DFT, carbon-chloride bonds.


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DOI:
 dx.doi.org/10.19261/cjm.2016.11(2).05
 
Abstract (PDF)
Graphical Abstract: Geometry optimizations at the UBP86/6-311++G** level of electronic structure theory have been performed for DDT, β-hexachlorocyclohexane, and heptachlor organic polychlorides and their positive and negative ions. The geometry optimization of the obtained neutral intermediate molecules after the first and second reducing by two electrons show that the electrochemical dehalogenation of the organic poychlorides is sequential.

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