多氯代二苯并呋喃的结构信息连接性指数与其在不同柱上的气相保留行为的关系

 在分子连接性指数的基础上 ,建立了化合物结构信息连接性指数 nχH(n =0 ,1,2 ,… ,m) ,即 nχH =∑(δiH·δjH·δkH·… ·δmH) -0 5,其中 1阶和 2阶结构信息连接性指数为 :1χH =∑(δiH·δjH) -0 5,2 χH =∑(δiH·δjH·δkH) -0 5,并计算了 135个多氯代二苯并呋喃分子的1χH 和2 χH 值。发现1χH 或2 χH 或1χH 和2 χH 与多氯代二苯并呋喃在不同柱上的气相保留指数 (RI)和相对保留时间 (RRT)有很好的相关性。各样本总体模型即定量结构 保留关系 (QSRR)相关模型的相关系数均在 0 96以上 ,且物理意义明确 ,计算简单.

Relationship Study Between the Retention Behavior on DiverseGas Chromatographic Stationary Phases and MolecularStructure Information Connectivity Indices of PCDFs

Based on the molecular valence connectivity index, atomic characteristic value(valence delta) delta iH is defined as: delta iH = mi.Zi.(Zi-hi).(8-Ni)(hi/(2.ni))/ [4.(Li + pi).(ni-1)]. Molecular valence connectivity index n chi H (n = 1,2,...,m) of atomic characteristic are set up with the delta iH:n chi H = sigma (delta iH. delta jH. delta kH..... delta mH)-0.5 and n chi H being defined as: 1 chi H = sigma (delta iH. delta jH)-0.5, 2 chi H = sigma (delta iH. delta jH. delta kH)-0.5. The 1 chi H, 2 chi H values of 135 polychlorinated dibenzofurans (PCDFs) molecules are calculated. It is found that 1 chi H or 2 chi H or 1 chi H and 2 chi H are correlated well with the retention behavior(RI and RRT) of gas chromatography for these compounds. Twelve models, each of which is constructed by using all sample sets, with high correlation coefficient, r > 0.96, are developed for three columns (DB-5, SE-54 and OV-101). It has been demonstrated that the method possesses the advantages of easy computation and clear physical significance.