摘要
用活性污泥振荡培养法研究了十二烷基聚氧乙烯醚的生物降解性能,用半经验量子化学中的AM1Hamiltonian计算子方法和密度泛函理论中B3LYP//6-31G 方法计算了同一系列十二烷基聚氧乙烯醚化合物的量子化学结构参数,并在此基础上研究了分子结构与生物降解性能的定量关系,建立了5个QSBR模型。得知,分子总电子能量、分子生成热和最高占有轨道能量、定域分子轨道能量对生物降解活性有重要影响,而电荷分布对该化合物生物降解则并无影响。
The biodegradation of nonionic surfactants was studied by using shake culture test with an active sludge system.The quantitative relationships between the molecular structure and biodegradation of nonionic surfactants were investigated by the study of quantum chemical descriptors calculated from AM1 Hamiltonian method and DFT method.Five QSBR models were established and the results showed that:the total electronic energy,the heat of formation,the HOMO energy,E_(LMO(-C-O-)) and E_(LMO(O)) of the molecule have significant effects on its biodegradation,while the charge distribution has no effect.
出处
《日用化学工业》
CAS
CSCD
北大核心
2004年第3期143-146,共4页
China Surfactant Detergent & Cosmetics
基金
贵州省科技厅科技自然基金资助项目(2000/3079)
