用纳米铁降解氯酚的分子结构—性质相关性

Relationship between molecular structure and the degradation of chlorophenols by iron nanoparticles

氯酚类化合物是难生物降解的、需要优先控制的工业污染物。该文对氯酚类化合物在纳米铁体系中的降解进行了分子结构—性质相关性研究。在同一反应条件下,测定了纳米铁降解5种氯酚类化合物的反应速率常数;采用软件Chemoffice2005内置的MOPAC pro9.0,计算了氯酚类化合物的分子化学参数;得到线性回归模型。结果表明:氯酚类化合物在纳米铁体系中的反应速率与分子性质有关,其中最低空轨道能量与最高占据轨道能量的差的平方的线性相关性最为显著。

Chlorophenols are intractable,priority pollutants.The relationship between the molecular structure and the chlorophenols degradation was investigated by iron nanoparticles.The nanoparticles were used to degrade five kinds of chlorophenols,with the reaction rate constants were measured for the same experimental conditions.Then molecular structure parameters were calculated with the MOPAC pro9.0 code built in Chemoffice2005.The quantitative structure property relationship model was developed by linear regression.The results show that the reaction rate constants are related to the molecule nature,with the square of difference between the lowest unoccupied molecular orbital energy and the highest occupied molecular orbital energy as the most significant factor of a linear relationship.