喹唑啉类衍生物定量结构-保留关系的研究

基于分子间的弱相互作用来建立定量结构与色谱保留关系模型 ,计算了 2 7种喹唑啉类衍生物的分子体积V、分子表面积S、偶极矩的平方 μ² 、前线轨道能 (E_homo和E_lumo)、最正原子的净电荷 (Q_max)和最负原子净电荷(Q_min) ,各种参数物理意义明确 ,计算简便 ;用逐步回归方法 ,最后选用S、μ² 和E_lumo三个参数 ,建立了其在非极性柱OV-1和弱极性柱OV-25上的气相色谱定量结构保留模型 ,相关系数分别高达 0.9917和 0.9815。表明该模型可用于对喹唑啉类衍生物的气相色谱保留值的预测。

On quantitative structure-retention relationship for quinazoline derivatives

Quantitative structure-retention relationship of 27 quinazoline derivatives were studied based on weakly intermolecular forces. The results show that the gas chromatographic retention values on nonpolar column OV-1 and weak polar column OV-25 are highly correlated with parameters S, μ² and E_lumo. The correlation coefficients are 0.9917 (OV-1 column) and 0.9815 (OV-25 column), respectively. All the parameters possess the advantages of clear physical significance and easy computation. It has been demonstrated that the models are successfully used for predicting the GC reaction indices of quices of quinazoline derivatives.