| 单酮类有机物气相色谱保留值与结构参数的相关性 |
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| 引用本文： | 李宝宗.单酮类有机物气相色谱保留值与结构参数的相关性[J].分子科学学报,2004,20(3):56-59. |
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| 作者姓名： | 李宝宗 |
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| 作者单位： | 苏州大学化学化工学院,江苏,苏州,215006 |
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| 基金项目： | 国家自然科学基金资助项目(20171034). |
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| 摘 要： | 应用半经验量子化学AM1方法和分子图形学技术获得了42种单酮类有机物分子的电子结构和几何结构参数，并将这些参数与它们在非极性固定相(SE-30柱)上的气相色谱保留值相关联，采用逐步回归分析方法，成功地建立了拟合度高、物理意义明确、预测能力强的气相色谱保留值一结构参数定量关系方程，找出了影响气相色谱保留值的主要结构因素．
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| 关 键 词： | 单酮类有机物 气相色谱保留值 结构参数 相关性 半经验量子化学 分子图形学 |
| 文章编号： | 1000-9035(2004)03-0056-04 |
| 修稿时间： | 2004年3月1日 |
Studies on relation of the chromatography retention value of ketone with their structure parameters |
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| LI Bao-zong.Studies on relation of the chromatography retention value of ketone with their structure parameters[J].Journal of Molecular Science,2004,20(3):56-59. |
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| Authors: | LI Bao-zong |
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| Abstract: | 42 ketone were calculated by semiempirical molecular orbital AM1 method and the technique of molecule graphics to acquire the parameters of electronic structures and geome-(tric) structures. The correlative quantitative model between the retention index of ketone and their quantum-chemical parameters was built by using multiple linear regression based on forward stepwise multiple regression techniques. The model have good fitness and strong predictivity. Principle structural factors that effect chromatographic retention value of 42 ketone were discussed. |
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| Keywords: | ketone chromatography retention value AM1 QSRR |
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