应用新定义的拓扑指数预测烷氧氯硅烷、单硫醚的气相色谱保留指数  

Predicting the Kováts Retention Index for Alkoxyl Silicon Chlorides and Sulfides on Stationary Phases of Different Polarities Using Novel Definition of Molecular Topological Index

作　　者：余训民[1] 杨道武[2] 

机构地区：[1]武汉工程大学环境与城市建设学院,武汉430073 [2]长沙理工大学化学环境工程系,长沙410077

出　　处：《分析化学》2005年第1期101-105,共5页Chinese Journal of Analytical Chemistry

基　　金：湖北省教育厅自然科学基金重点项目(No. 2003A001);武汉工程大学专项基金资助

摘　　要：根据分子中成键原子i的结构特征和所处的化学环境,新定义了原子i的价点价δYi,以价连接矩阵为基础构建了 1个新的结构信息价连接性指数mY。利用线性回归技术分别建立了 22个烷氧氯硅烷、61个单硫醚化合物的mY与这些物质的气相色谱保留指数RI的定量结构 /保留相关关系模型 (QSRR)。新模型物理意义明确,计算简便,对不同类型化合物在不同极性固定相上的气相色谱保留指数RI具有良好的稳定性和预测能力,新的结构信息价连接性指数能很好地反映化合物的结构特征。The valence delta δ Y i based on the structural characteristic bonding atom i and mirror its chemical surroundings of molecular was defined: δ Y i=[m i(Z i-h i)+∑(L iL j)]/[ n 2 i(L i +1)]. Based on the adjacency index, a novel molecular structure information connectivity index mY was proposed: mY =∑∏( δ Y i) 0.5 j . Then the molecular structure information connectivity indices of 22 alkoxyl silicon chlorides , 61 sulfides and 74 alkanes were calculated . 0 Y and 1 Y were ease to be calculated and have good discrimination between isomeric organic compounds. Quantitative structure etention relationships (QSRR) on gas chromatography retention index (RI) of 22 alkoxyl silicon chlorides, 61sulfides were proposed respectively by multiple linear regression method with good stability and predictability. It has been demonstrated that the method possesses the advantage of easy computation and clear physical significance. The estimated results with above QSRR models are all better than the relevant achievements of literatures. All these results show that the connectivity index mY of edge valence is an important parameter in QSRR studies.

关 键 词：保留指数 连接性指数 硫醚 拓扑指数 原子 价点价 氯硅烷 气相色谱 化合物 醚化 

分 类 号：O657.7[理学—分析化学]