Prediction of Rates of Dechlorination of Chlorinated Compounds by ZVI
  • 【摘要】

    @@Chlorinated compounds were used extensively all over the world for the past several decades and today many of them are considered persistent organic pollutants (POPs). Reductive dechlorination of ch... 展开>>@@Chlorinated compounds were used extensively all over the world for the past several decades and today many of them are considered persistent organic pollutants (POPs). Reductive dechlorination of chlorinated POPs by zero valent iron (ZVI) is a promising technique but attempts to correlate the rates of dechlorination with the molecular structures of chlorinated compounds only resulted in moderate success. In this study, the average surface-area normalized rate constants ( kSA ) of 12 chloroalkanes from scientific literatures were utilized as the training set for prediction of rate constants. Unrestricted B3LYP DFT calculations at 6-31+g(d'') level were performed on these 12 chloroalkanes and several polychlorinated biphenyls (PCBs) including BZ#77. 收起<<

  • 【作者】

    Shaojin  Sam Chen  Hesheng Liang 

  • 【作者单位】

    Research

  • 【会议名称】

    第五届全国环境化学大会会议

  • 【会议时间】

    2008-11-05

  • 【会议地点】

    大连

  • 【主办单位】

    中国化学会   大连理工大学

  • 【语种】

    chi

  • 【关键词】

    脱氯率  零价铁  含氯化合物  有机污染物