【摘要】 从分子图论拓扑学角度出发 ,提出用六元素组成的分子距边矢量VMDE表达上百个多环芳烃化学结构 ,对 10 0种多环芳烃的毛细管气相色谱保留值进行定量相关性研究 ,发现存在良好的线性相关关系 :IR=a +bVMDE,n =10 0 ,r =0 .988,其中a ,b为回归系数 ,可用于多环芳烃的色谱保留指数的分子建模与定量预测。更多还原

【Abstract】 A novel molecular distance edge vector with 6 parameters was calculated for 100 polycyclic aromatic hydrocarbons (PAHs) based on the molecular interaction theory It was found that there was a good linear relationship between the molecular distance edge vector (V MDE ) and the gas chromatographic retention index for the 100 PAHs, and the molecular modelling equation for the quantitative structure retention relationship(QSRR) can be expressed as follows: I R= a +b V MDE , n=100, r =0 988, where a and b represent regression coefficients The regression results showed that the molecular distance edge vector is in good agreement with the results of molecular polarizability index to the gas chromatographic retention index for the polycyclic aromatic hydrocarbons更多还原