醇类异构体气相色谱保留指数的分子拓扑研究  

A molecular topological research on thegas chromatographic retention index of alcohol isomer

作　　者：任健[1] 高礼久[1] 秦正龙[1] 

机构地区：[1]徐州师范大学化学化工学院,江苏徐州221116

出　　处：《化学工程师》2009年第4期23-25,共3页Chemical Engineer

基　　金：江苏省自然科学基金资助项目(No.05KJD150221);徐州师范大学自然科学基金资助项目(06XLA08)

摘　　要：用相对键长代替拓扑距离,并根据距离矩阵,提出一个可以表征含有杂原子的相对距离指数K。K与30种醇类异构体在3种不同固定相(PEG-1500、PEG-20M、OV-101)上的气相色谱保留指数(RI)显著相关,相关指数均大于0.99,计算值与实验值很好吻合,平均相对误差分别为0.64%,0.28%,0.26%。The relative distance index K based on distance matrix D was derived and further adapted to the muhiplybonds, heteroatom-containing compounds by using the related ratio of bond length to C-C bond length in place of the adjacent topological distance. K has high correalativity with the gas chromatographic retention indices of 30 alcohol isomers on three different stationary phases （PEG-1500, PEG-20M and OV-101）. All the correlation coefficients are larger than 0.99. The calculated values are all abtained in good agreement with experimental data, the mean relative deviations are 0.64%,0.28% and 0.26% respectively.

关 键 词：相对距离指数 醇类异构体 气相色谱保留指数 定量结构-色谱保留关系 

分 类 号：O658[理学—分析化学]