| 彭国文,肖方竹,聂长明.烷氧基氯硅烷类化合物气相色谱保留指数与结构关系研究[J].南华大学学报(自然科学版),2007,21(3):6~9.[.Studies on Relationships Between Gas Chromatography Retention Indexes and Molecular Topological Structure of Alkoxy Silicon Chloride Series[J].Journal of University of South China(Science and Technology),2007,21(3):6~9.] |
| 烷氧基氯硅烷类化合物气相色谱保留指数与结构关系研究 |
| Studies on Relationships Between Gas Chromatography Retention Indexes and Molecular Topological Structure of Alkoxy Silicon Chloride Series |
| 修订日期：2007-09-05 |
| DOI： |
| 中文关键词: 烷氧基氯硅烷 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 |
| 英文关键词:alkoxy silicon chloride,equilibrium electronegativity,gas chromatography reten-tion index,topological index,quantitative structure-retention relationship |
| 基金项目:湖南省自然科学基金
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湖南省经委资助项目 |
| 彭国文 肖方竹 聂长明 |
| [1]南华大学化学化工学院 [2]南华大学化学化工学院 湖南衡阳 [3]湖南衡阳 |
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| 中文摘要: |
| 在分子拓扑化学理论的基础上,根据分子中成键原子的结构特征和所处的化学环境,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建立了烷氧基氯硅烷类化合物的NPm(m=1,2,3)与这些化合物的气相色谱保留指数RI的定量结构/保留相关关系模型(QSRR),并用这种模型对烷氧基氯硅烷类化合物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. |
| 英文摘要: |
| Based on molecular topological chemical theory,as well as the structural characteristic bonding atom and its chemical surroundings,we introduced a new topological index NPm(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.Quantitative structure-retention relationship(QSRR) for gas chromatography retention indices(RI) of alkoxy silicon chloride series were proposed by the multivariate linear regression(MLR) with good stability and predictability.The calculated results by the formula indicated that the average relative deviations between calculated values and experimental data of gas chromatography retention indexes of alkoxy silicon chloride series were among the experimental deviations. |
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