扩展的邻接矩阵指数AI及对烷烃的QSPR/QSRR研究

The Index AI from Enlarging Adjacent Matrix and the Study on QSPR/QSRR of Alkanes

为实现对有机化合物细微差异的有效合理表征,根据电负性均衡原理,通过逐级加合均分法计算分子中原子的平衡电负性。用平衡电负性对分子隐氢图着色,结合支化度,在邻接矩阵基础上增加平衡电负性和支化度参数,构建新拓扑指数AI。该指数不仅物理意义明确,而且对含多重键和杂原子的化合物具有唯一性表征。引入路径数P2和P3,研究烷烃的摩尔体积、摩尔折射度、临界体积、偏心因子和固定液为角鲨烷(柱温分别为30℃、50℃、70℃)、H-P PONA(柱温60℃)和J&W DB-5(柱温60℃)上的气相色谱保留指数。研究结果表明,它们可用同一式子P=aAI+bP2+cP3+d进行定量描述。各样本数的相关系数均大于0.99,其模型有望在烷烃QSPR和QSRR研究中得到广泛的运用。

In order to characterize structures of organic compounds efficiently, equilibrium electronegativities were calculated based on the principle of the balanced electronegativities. The novel topological index AI was proposed by the extending adjacent matrix employing the degree of branching and equilibrium electronegativities which were utilized to dye hydrogen-suppressed graph. Possessing clear physical meaning,AI can distringuish compounds containing multiple bonds and/or heteroatoms. In addition,the path number P2 and P3 were involved as well. Study was performed on the properties of alkanes （e. g. molar volume,molar refraction,critical volume and eccentric factor） and retention index of gas chromatography on different stationary phases at different temperatures （e. g. on squalane at 30℃, 50℃ and 70℃; on H-P PONA at 60℃; on J＆W DB-5 at 60℃）. The regression results indicate that the relationship between them can be quantitatively described as the follwing equation： P=aAI＋bP2＋cP3 ＋d, with all the correlation coefficients larger than 0.99. The results show that the models have wide application in the study on QSPR and QSRR of alkanes.