单硫醚气相色谱保留指数拓扑化学研究

Study on Topological Chemistry of Gas Chromatography Retention Index for Sulfides

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。

Based on molecular topological chemical theory, as well as the atomic characteristics, 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, and quantitative structure-retention relationship （QSRR） between gas chromatography retention indices （RI） of sulfides and NPm 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.