Correlativity Research Between Topological Dyeing Index and Gas Chromatography Retention Index of Fatty Esters

Journal of Petrochemical Universities ›› 2008, Vol. 21 ›› Issue (1): 16-20.

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Correlativity Research Between Topological Dyeing Index and Gas Chromatography Retention Index of Fatty Esters

DU Xi-hua¹, FENG Chang-jun²

1.School of Chemistry & Chemical Engineering, Xuzhou Institute of Technology，Xuzhou Jiangsu 221006，P.R.China;
2. School of Chemistry & Chemical Engineering，Xuzhou Normal University，Xuzhou Jiangsu 221116，P.R.China

Received:2007-03-13 Published:2008-03-20 Online:2017-06-28

拓扑染色指数与脂肪酯保留指数的相关性研究

堵锡华¹, 冯长君²

1.徐州工程学院化学化工学院,江苏徐州221006; 2.徐州师范大学化学化工学院,江苏徐州221116

作者简介:堵锡华(1963-),男,江苏宜兴市,教授。
基金资助:
江苏省青蓝工程科研基金资助项目(QL20072);
徐州工程学院重点科研基金资助项目(XKY2007105)。

Abstract

Abstract:

In order to study on the QSRR of fatty esters, 100 fatty esters were optimized by semiempirical calculations AM1，then calculated them by quantum chemistry algorithnl and the technique of molecule graphics and AM1 to acquire the Kier index and Kappa shape index. Based on the molecular topological thoery， introduced a modified topological dyeing index ^mL and use these index to study on the correlational relationship of gas chromatography retention index of 100 esters，the correlation coefficient was 0.999 and the mean relative error was 1.02%. These models can better indicate the change rule of retention indices for the fatty esters，and the QSRR models have high relative coefficients，good stability and good predictability.

Key words: Topological dyeing index , Gas chromatography retention index , , Fatty esters , QSRR

摘要： 为了研究脂肪酯的构效关系,应用半经验量子化学AM1法得到了100种脂肪酯分子的优势构象,利
用量子化学算法和分子图形学技术获得Kier指数和Kappa形状指数,再在分子拓扑理论的基础上,提出了一个修正
的拓扑染色指数mL,用多元回归技术建立了脂肪酯化合物的结构与色谱保留值的相关性模型。用这些指数相关100
种脂肪酯的气相色谱保留指数,相关系数达到0.999,平均相对误差为1.02%。该模型能较好解释脂肪酯类化合物
保留指数的递变规律,而且相关系数高,稳定性好,预测能力强。

关键词: 拓扑染色指数 , , 气相色谱保留指数 , , 脂肪酯 , , 定量结构-保留相关性

DU Xi-hua, FENG Chang-jun. Correlativity Research Between Topological Dyeing Index and Gas Chromatography Retention Index of Fatty Esters[J]. Journal of Petrochemical Universities, 2008, 21(1): 16-20.

堵锡华, 冯长君. 拓扑染色指数与脂肪酯保留指数的相关性研究[J]. 石油化工高等学校学报, 2008, 21(1): 16-20.

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Correlativity Research Between Topological Dyeing Index and Gas Chromatography Retention Index of Fatty Esters

拓扑染色指数与脂肪酯保留指数的相关性研究

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