拓扑指数与路径数预测单硫醚气相色谱保留指数

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种不同极性固定相的气相色谱保留指数与NPm（m=1，2，3）和路径数（P2，P3）建立相应的定量结构-保留关系模型（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．

Predicting Gas Chromatography Retentiong Index for Sulfides by a New Topological Index and Numbers of Path

Based on the molecular topological chemical theory and 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 and number of path(P_2,P_3) 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 identical with the experimental deviations.