【摘要】 研究了零价铁(ZVI)还原转化硝基芳烃(NAC)的特性以及还原速率与分子连接性指数(MCI)的关系.结果表明:厌氧乙酸/碳酸氢钠缓冲体系(pH 5.0)中,ZVI还原转化硝基芳烃形成氨基芳烃,转化过程遵循准一级反应动力学;ZVI还原转化目标污染物活性受苯环上取代基种类、数目和位置影响,活性大小顺序为3,4-二氯硝基苯(3,4-DCN)>邻氯硝基苯(2-CNB)>对硝基苯胺(4-NA)>对硝基苯酚(4-NP)>对氯硝基苯(4-CNB)>硝基苯(NB);目标污染物一阶分子连接性指数1XV、四阶分子连接性指数4XpVc和非色散力因子Δx与其还原转化速率具有良好的定量的结构-活性关系(QSAR).更多还原

【Abstract】 The characterization of reductive transformation of nitroaromatic compounds（NACs） by Zero-valent iron（ZVI） and the correlation between reductive transformation rates and molecular connectivity indexs（MCI） were investigated.NACs were reductively transformed to amine aromatic compounds by ZVI in anaerobic,NaHCO₃-HAc solution（pH5.0）.Reductive reactions were followed by pseudo-first-order kinetics.Competition experiments with binary mixtures of 4-chloronitrobenzene（4-CNB） and each one of the other NACs revealed the effect of different substituent groups on relative affinities for ZVI surface,and the activity order of various NACs was 3,4-dichloronitrobenzene（3,4-DCN）>2-chloronitrobenzene（2-CNB）>4-nitroaniline（4-NA）>4-nitrophenol（4-NP）>4-CNB>nitrobenzene（NB）.The results showed significant quantitative structure-activity relationship（QSAR） between the first-order connectivity index（）¹X^V,the forth-order connectivity index（）⁴X^V_pc,non-dispersion forces factor Δx and the reductive transformation rate constants.更多还原