Mensuration And Prediction Of Rate Constant For Dechlorination Of Chlorinated Hydrocarbons

In this paper, o-chlorophenol was selected as the test chemical in this article. The influence of some factors of rate were researched, including time, concentration(Co), pH, mess of zero-valent iron(m_Fe)and Fe/Co The results showed that the degradation of o-chlorophenol follows first-order kinetics model. In this experiment, with pH as 4-5, quantum of zero iron as 5-6g, solution initial concentration as 350-500mg/L and iron-carbon ratios as 1.5-5, the degradation efficiency of o-Chlorophenol is the best.Then it has been done of the study on the reaction of Fe with thirteen Chlorinated hydrocarbons. With the regard of the reactant concentration, the reaction is the pseudo-first order reaction for chlorophenols, chlorobenzene and chlorinated methanes.At last, the regression multianalysis has been used to analyze the QSPR of the dechlorination of the chlorinated hydrocarbon. A new quantitative -structure property relationship(QSPR) model developed to predict the Rate Constant for Chlorinated hydrocarbons based on quantum chemical descriptors computed by MOPAC software:logk=0.01358a + 0.00094CCR- 0.144q^- - 2.174 The results showed that the different molecular structure leads to the reaction rate. The molecular structure, mainly the most negative net atomic charges, core-core repulsion energy and the average molecular polarizability has effect on the dechlorination reaction rate according to the QSPR model. The model had an excellent correlation and the results indicated that the model could successfully describe the influencing factors of dechlorination of organic compounds and also gave insight into the discussion of reaction mechanism.