^mB对气相色谱保留指数的QSPR研究  

The conectivity index for QSPR study of gas chromatography retention index

作　　者：王晓荣 堵锡华[2] 

机构地区：[1]徐州市第13中学,江苏徐州221006 [2]徐州教育学院化学系,江苏徐州221006

出　　处：《南京工业大学学报（自然科学版）》2002年第3期31-37,共7页Journal of Nanjing Tech University(Natural Science Edition)

摘　　要：在邻接矩阵的基础上 ,建立一种新的连接性指数 mB :mB =∑ (δi·δj·δk… ) 0 .5,其中 :0 B =∑ (δi) 0 .5,1B =∑ (δi·δj) 0 .5,并计算出 114个分子的0 B、1B值。发现 mB与这些化合物的气相色谱保留指数RI有很好的相关性。烷烃的线性回归方程为 :RI=2 5 .6 0 73+83.85 6 10 B - 9.2 784 1B ,相关系数R =0 .996 3;醇的线性回归方程为 :RI=2 7 0 138+130 .0 2 2 90 B - 4 1.0 4 86 1B ,相关系数R =0 .9976 ;取代苯的线性回归方程为 :RI =- 5 .0 889+2 2 .4 5 75 0 B - 2 4 .0 986 1B ,相关系数R =0 .992 8;Based on the adjacent matrix, a new connectivity index \+mB was set up: \%\+mB=∑(δ\-i·δ\-j·δ\-k...)\+\{0.5\}, \+0B\% and \+1B among \+mB is defined as: \+0B=∑(δ\-i)\+\{0.5\},\+1B=∑(δ\-i·δ\-j) 0.5 . The \+0B(\+1B) values of 114 molecules of compounds are calculated. It is found that \+mB is correlated well with the retention indices RI of gas chromatography for these compounds. The linear regression equation of alkanes was set up:\; RI=25.607 3+83.856 1 \+0B-9.278 4 \+1B,R=0.996 3\; The linear regression equation of alcohols was set up:\; RI=27.013 8+130.022 9 \+0B-41.048 6 \+1B,R=0.997 6 The linear regression equation of substituted benzene was set up:\; RI=-5.088 9+22.457 5 \+0B-24.098 6 \+1B,R=0.992 8 The results demonstrate that the property of compounds can be described by molecular connectivity indices.

关 键 词：色谱保留指数 QSPR 连接性指数 气相色谱 定量结构 性质/活性相关性 结构特征 化合物 

分 类 号：O6－051[理学—化学] O657.7