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根据隐氢分子图中顶点i原子的价层轨道在参与成键时的杂化形式,新定义了顶点i原子的价点价δiY,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mQtY。新的结构信息价连接性指数mQtY能很好地反映化合物的结构特征,并且比Kier等人提出的价连接性指数mχtv的结构选择区分性能好。多氯联苯(PCBS)是一类重要的环境污染物。利用多元线性回归技术建立了209个PCBS化合物的mQtY与这些物质的气相色谱保留指数(RRT)的定量结构/保留相关关系(QSRR)模型,其相关性良好。新模型物理意义明确,计算简便,预测能力比较强。
According to the hybrid form of the valence orbitals of vertex i in the hidden hydrogen molecule, the valence valence δiY of the vertex i atom is newly defined. Based on the valence connection matrix, a new structure information valence Connectivity index mQtY. The new structural information valence connectivity index (mQtY) can well reflect the structural characteristics of the compounds and is better than the structural selectivity of the vxtv price connectivity index proposed by Kier et al. Polychlorinated biphenyls (PCBS) are a group of important environmental pollutants. The multivariate linear regression technique was used to establish a quantitative structure / retention relationship (QSRR) model for the mQtY of 209 PCBS compounds with the gas chromatographic retention indices (RRTs) of these substances. The correlation was good. The new model has a clear physical meaning, easy calculation and strong predictive ability.