Degradation of chlorophenols (CPs) in an ultrasound-irradiated Fenton-like system at ambient circumstance: The QSPR (quantitative structure–property relationship) study
Degradation of chlorophenols (CPs) in an ultrasound-irradiated Fenton-like system at ambient circumstance: The QSPR (quantitative structure–property relationship) study
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DOI：
10.1016/j.cej.2009.10.033
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发表时间：
2010-01
影响因子：
15.1
通讯作者：
Tao Zhou;Xiao-hua Lu;T. Lim;Yao-zhong Li;F. Wong
中科院分区：
文献类型：
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作者：
Tao Zhou;Xiao-hua Lu;T. Lim;Yao-zhong Li;F. Wong
本研究首先研究了超声辐照下新型类Fenton体系对不同氯酚类化合物的降解。然后，基于所选择的量子化学和物理化学描述符，采用偏最小二乘法分析，对所获得的CPs在厌氧培养中的降解速率常数进行了较好的预测，得到了较好的定量构效关系。结果表明，表征分子失去电子或被氧化能力的最高占据轨道能量在氯酚类化合物的消失过程中起着重要作用。偶极矩值越大，CP降解速率常数越高。绝对硬度值大的氯化石蜡降解速率较慢。该模型也可用于解释超声波的降解机理和强化作用。可以得出结论，在US/类Fenton体系中，CP的降解可以归因于本体溶液中的均相芬顿氧化。超声辐照的协同作用有望促进芬顿反应，而不是直接分解系统中的CP。
In this study, firstly the degradation of different chlorophenols (CPs) in a novel ultrasound-irradiated Fenton-like system was investigated. Then, based on the selected quantum chemical and physicochemical descriptors, by the use of partial least squares analysis, a good prediction quantitative structure–property relationship for the obtained degradation rate constants of CPs in the anaerobic culture was obtained. It was found that the energy of the highest occupied molecular orbital, characterizing the ability of a molecule to lose electrons or to be oxidized, played an important role in the CPs disappearance process. The greater the Dipole moment value, the higher the CPs degradation rate constant. And CPs with large absolute hardness values tended to have slow degradation rate. The model can be also used to explain the degradation mechanism and enhancement role of ultrasound. It can be concluded that the degradation of CPs in the US/Fenton-like system can be ascribed to homogeneous Fenton oxidation in the bulk solution. The synergistic role of US irradiation is expected to enhance Fenton reaction instead of directly decompose CPs in the system.