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http://dx.doi.org/10.12925/jkocs.2016.33.3.492

A Comparison of the Experiment Results and the Radical Degradation Pathways in PCE through Atomic Charge Calculation  

Lee, Byung-Dae (Department of Health Management, Uiduk University)
Publication Information
Journal of the Korean Applied Science and Technology / v.33, no.3, 2016 , pp. 492-497 More about this Journal
Abstract
The intermediate product resulting from the radical degradation experiment of PCE and the atomic charge gained through Gaussian03W were compared against each other. The result was that the ratio of PCE radical degradation was almost 98% or higher after the 9 hr point in reaction time. The reaction speed constant was $0.16hr^{-1}$ and it followed the first reaction. We could see that at each location of the PCE molecule, dechlorination happened at a point where the negative atomic charge was the greatest. Moreover, the intermediate product of PCE radical degradation that was confirmed in the experiment and literature coincided exactly with the intermediate product in the atomic charge calculation. Therefore, when the atomic charge is calculated, the radical degradation pathway of the organic chlorine compound could be forecast.
Keywords
PCE; radical reaction; degradation products; charge; reaction position;
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Times Cited By KSCI : 1  (Citation Analysis)
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