论文部分内容阅读
采用GFA回归方法对多环芳烃的结构参数和荧光强度进行了QSAR研究,所建立QSAR模型的拟合性和预测能力较好。结果表明,前沿分子轨道能量差(LUMO-HOMO)、最高占据轨道能(HOMO_MOPAC)和超离域性(Sr)参数是影响多环芳烃荧光强度的主要结构因素。
QSAR was used to study the structural parameters and fluorescence intensity of PAHs by GFA method. The QSAR model was better fitted and predicted. The results show that LUMO-HOMO, HOMO-MOPAC and Sr parameters are the main structural factors affecting the fluorescence intensity of PAHs.