| 酯类化合物相对保留时间的分子拓扑研究 |
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| 引用本文： | 秦正龙,堵锡华.酯类化合物相对保留时间的分子拓扑研究[J].井冈山大学学报（自然科学版）,2011(5):32-34. |
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| 作者姓名： | 秦正龙 堵锡华 |
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| 作者单位： | 徐州师范大学化学化工学院;徐州工程学院化学化工学院; |
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| 基金项目： | 江苏省高校自然科学基金项目(09KJD150012) |
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| 摘 要： | 在分子图的距离矩阵基础上,构建了酯类化合物的调和拓扑指数H和指示指数I.H、I和极性指数P与酯类化合物的相对保留时间tb显著相关,相关系数大于0.999,计算值与实验值很好吻合,平均误差仅为0.017.所建模型较好地揭示了酯类化合物相对保留时间的变化规律.
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| 关 键 词： | 酯 分子拓扑指数 相对保留时间 相关性 |
A MOLECULAR TOPOLOGICAL RESEARCH ON RELATIVE RETENTION TIME OF ESTER |
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| QIN Zheng-long,DU Xi-hua.A MOLECULAR TOPOLOGICAL RESEARCH ON RELATIVE RETENTION TIME OF ESTER[J].Journal of Jinggangshan University(Natural Sciences Edition),2011(5):32-34. |
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| Authors: | QIN Zheng-long DU Xi-hua |
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| Institution: | QIN Zheng-long1,DU Xi-hua2(1.School of Chemistry &Chemical Engineering,Xuzhou Normal University,Xuzhou,Jiangsu 221116,China,2.School of Chemistry &Chemical Engineering,Xuzhou Institute of Technology,Jiangsu 221008,China) |
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| Abstract: | Based on the distance matrix,the harmonic topological index H and indicator index I were set up.H,I and polarity index P have high positive relativity with the relative retention time tb of esters.The correlation coefficient is larger than 0.999.The calculated values are all obtained in good agreement with experimental data,the absolute average error only is 0.017.The model can well elucidate the change rule of the relative retention time for esters. |
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| Keywords: | ester molecular topological index the relative retention time correlativity |
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