| 单硫醚气相色谱保留指数拓扑化学研究 |
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| 引用本文： | 聂长明,彭国文,肖方竹,李珊,何晓梅,李忠海,周丛艺. 单硫醚气相色谱保留指数拓扑化学研究[J]. 分析化学, 2006, 34(11): 1560-1564 |
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| 作者姓名： | 聂长明 彭国文 肖方竹 李珊 何晓梅 李忠海 周丛艺 |
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| 作者单位： | 南华大学化学化工学院,衡阳,421001;湖南工学院化学化工系,衡阳,421001;中南林业科技大学生命科学技术学院,长沙,410004 |
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| 基金项目： | 湖南省自然科学基金项目(No.03JJY3024)，湖南省经委技术创新基金(湘经科No.[2005]283)资助 |
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| 摘 要： | 在分子拓扑化学理论的基础上,根据分子中原子的特性,用分子中原子的平衡电负性对分子图进行着色,在距离矩阵的基础上结合分子中各原子的支化度构建一组新的拓扑指数NPm(m=1,2,3),利用多元线性回归技术将单硫醚在4种极性固定相的气相色谱保留指数与NPm(m=1,2,3)建立相应的定量结构-保留相关关系模型(QSRR),并用这种模型对单硫醚的气相色谱保留指数进行预测,结果表明,预测结果和实验值吻合较好。
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| 关 键 词： | 单硫醚 平衡电负性 气相色谱保留指数 拓扑指数 定量结构-保留关系 |
| 收稿时间： | 2006-01-09 |
| 修稿时间： | 2006-01-092006-05-04 |
Study on Topological Chemistry of Gas Chromatography Retention Index for Sulfides |
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| Nie Changming,Peng Guowen,Xiao Fangzhu,Li Shan,He Xiaomei,Li Zhonghai,Zhou Chongyi. Study on Topological Chemistry of Gas Chromatography Retention Index for Sulfides[J]. Chinese Journal of Analytical Chemistry, 2006, 34(11): 1560-1564 |
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| Authors: | Nie Changming Peng Guowen Xiao Fangzhu Li Shan He Xiaomei Li Zhonghai Zhou Chongyi |
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| Affiliation: | 1, School of Chemistry and Chemical Engineering, Nanhua University, Hengyang 421001;2, Department of Chemistry and Chemical Engineering, Hunan Institute of Technology, Hengyang 421001;3,School of Life Sceinece and Technology, Central South University of Forestry and Technology, Changsha 410004 |
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| Abstract: | Based on molecular topological chemical theory,as well as the atomic characteristics,we introduced a new topological index NP_(m)(m=1,2,3) based on distance matrix and branch vertex of atoms in a molecule which was proposed by defining equilibrium electronegativity of atoms in the molecule and coloring atoms in molecular graph with equilibrium electronegativity, and quantitative structure-retention relationship(QSRR) between gas chromatography retention indices(RI) of sulfides and NP_(m) was proposed by the multivariate linear regression(MLR) with good stability and predictability.The calculated results by the formula indicate that the average relative deviations between calculated values and experimental data of gas chromatography retention(indexes) of sulfide series are among the experimental deviations. |
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| Keywords: | Sulfide equilibrium electronegativity gas chromatography retention index topological index quantitative structure-retention relationships |
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