【摘要】 含氮多环芳烃(PANHs)是一类重要的环境有机污染物。基于其定量结构与色谱保留指数(RI)的关系,对其中有色谱保留指数(RI)数据的117个PANHs分子进行了HF/6-31G*水平上的结构优化,并在优化结构基础上进行了分子表面静电势及其导出参数的计算。选取其中78个化合物作为训练集,应用多元线性回归方法对PANHs的RI与分子结构参数进行关联,其余39个化合物作为训练集。结果表明,分子体积结合分子表面静电势参数可以很好地表达PANHs的RI与其分子结构参数间的定量关系,所建立的QSRR模型具有较强的稳健性和预测能力,同时也证明了分子表面静电势参数在PANHs类化合物QSRR研究中的适用性。更多还原

【Abstract】 Nitrogen-containing polycyclic aromatic hydrocarbons( PANHs) are important environmental organic contaminations. Geometrical optimizations and electrostatic potential calculations had been performed for 117 PANHs at the HF /6-31G* level of theory. Linear relationships of chromatogram retention indices( RI) of 78 PANHs with theoretical descriptors of molecular structure had been established by multiple regression method. The other 39 congeners were used as testing set. The results showed that the parameters derived from electrostatic potential,together with quantum chemical descriptor, could be well used to express the quantitative structure-property relationships of PANHs. The QSRR models established had good stability and predictive ability. Meanwhile,it had been further proved that the descriptors derived from molecular electrostatic potential have general applicability in the QSRR studies.更多还原