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烃类化合物在不同色谱柱上的定量结构-保留相关性研究
引用本文:施介华,江峰,严巍,王纪康,王桂林.烃类化合物在不同色谱柱上的定量结构-保留相关性研究[J].分析化学,2005,33(2):181-186.
作者姓名:施介华  江峰  严巍  王纪康  王桂林
作者单位:1. 浙江工业大学药学院,杭州,310032;宁波大学理学院,宁波,315211
2. 浙江工业大学药学院,杭州,310032
摘    要:运用量子化学中的AMI方法计算烃类化合物的分子结构描述参数,借助逐步回归法建立了烃类化合物在不同极性色谱柱上的QSRR模型。结果表明:烷烃、烯烃、二烯烃类化合物在不同极性的色谱柱上的色谱保留与其分子结构描述参数之间具有较好的线性关系,烃类化合物在不同极性固定相上的保留主要与溶质分子的MR有关,即与溶质分子的色散力有关。随着溶质分子的不饱和度的增加,或固定相极性的增强,溶质分子与固定相之间的电荷传递作用随之增强。而且,烃类化合物在不同极性固定相上的色谱保留的QSRR模型均可用量化参数HOMO、LUMO、EICE以及MR参数来描述。所建立的在不同极性色谱柱上的烃类化合物的色谱保留QSRR模型预测烃类化合物的色谱保留值时具有较好的稳定性和准确性。

关 键 词:分子结构与色谱保留关系  烃类化合物

Quantitative Structure-Chromatographic Retention Relationships of Hydrocarbons on Different Polar Stationary Phases
Shi Jiehua,Jiang Feng,Yan Wei,Wang Jikang,WANG Guilin.Quantitative Structure-Chromatographic Retention Relationships of Hydrocarbons on Different Polar Stationary Phases[J].Chinese Journal of Analytical Chemistry,2005,33(2):181-186.
Authors:Shi Jiehua  Jiang Feng  Yan Wei  Wang Jikang  WANG Guilin
Abstract:Solute-related parameters were computed by means of AM1 method, the quantitative structure-chromatographic retention relationship (QSRR) of the hydrocarbons on different polar stationary phases was set with stepwise regression method. The results show that there is excellent linear relationship between solute- related parameters and retention indexes for the saturated hydrocarbon, olefine and diene compounds on different polar chromatographic stationary phases. It is found that chromatographic retention for hydrocarbons on different polar stationary phases chiefly relates with solute molecular refrection (MR) parameter, but when the unsaturated degree of solute and polarity of stationary phase increase, the interaction between solute and stationary phase also increases. The QSRR of hydrocarbons on the different polar stationary phases can be described with quantum chemistry parameter, such as HOMO, LUMO, ElcE and MR parameter of hydrocarbons. The QSRR modelings have good stability and accuracy for prediction of retention indexes of hydrocarbons on the different polar stationary phases.
Keywords:Quantitative structure-chromatographic retention relationship  hydrocarbons
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