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提出键参数f_i,在此基础上定义分子键连接性指数F=sum from i=1 to m(f_i)~(1/2)。考虑到氯原子的个数和位置的影响,引入距离指数L将F修正,得到修正的连接性指数F_X=F+L~(-.5)。F_X具有很强的结构选择性,且与多氯代二苯并呋喃(PCDFs)在不同色柱上(DB-5,SE-54,OV-101)气相色谱保留指数(RI)和保留时间(RRT)具有良好的相关性。用该模型预测了135个PCDFs化合物的色谱保留数据,预测能力优于文献。该模型还具有物理意义明确,计算简便的优点。
The key parameter f_i is proposed, on the basis of which the bond index F = sum from i = 1 to m (f_i) ~ (1/2) is defined. Taking into account the influence of the number and location of chlorine atoms, the distance index L is introduced to correct F, and the corrected connectivity index F_X = F + L ~ (-. 5) is obtained. F_X has a strong structural selectivity, and its retention times (RI) and retention times (HPLC) with PCDFs on different columns (DB-5, SE-54, OV-101) RRT) has a good correlation. The model predicts the chromatographic retention data of 135 PCDFs compounds, and their prediction ability is better than that of the literature. The model also has the advantages of clear physical meaning and simple calculation.