多氯代二苯并呋喃的结构信息连接性指数与其在不同色谱柱上的气相色谱保留行为的关系

Relationship Study Between the Retention Behavior on Diverse Gas Chromatographic Stationary Phases and Molecular Structure Information Connectivity Indices of PCDFs

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色谱柱上的气相色谱保留指数 (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 色谱保留关系 (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 ,使用方便。

Based on the molecular valence connectivity index ,atomic characteristic value(valence delta) δ i H is defined as: δ i H= m i·Z i·(Z i-h i)·(8-N i) (h i/(2·n i)) /[4·(L i+p i)·(n i-1)]. Molecular valence connectivity index nχ H( n=1,2,...,m ) of atomic characteristic are set up with the δ i H: nχ H= ∑(δ i H* δ j H* δ k H*...· δ m H) -0 5 and nχ H being defined as: 1χ H= ∑(δ i H· δ j H) -0 5 , 2χ H= ∑(δ i H· δ j H· δ k H) -0 5 The 1χ H, 2χ H values of 135 polychlorinated dibenzofurans (PCDFs) molecules are calculated It is found that 1χ H or 2χ H or 1χ H and 2χ 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 \$