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借鉴分子拓扑图的距离矩阵和邻接矩阵,建立烯烃顺反异构体的结构矩阵。以分子结构矩阵的行列向量的范数为参数建立数学模型,对烯烃顺反异构体的色谱保留指数、沸点、密度、折光指数以及摩尔折光率进行预测,预测结果优于文献值。烯烃顺反异构体的结构矩阵可有效地区分顺式结构和反式结构,且有较明确的物理意义。LOO方法交叉验证和随机抽样预测结果表明,该模型具有良好的稳定性和较强的预测能力。开辟了烯烃顺反异构体QSPR研究的新思路和新方法。
Using the distance matrix and the adjacency matrix of molecular topology map, the structural matrix of cis-trans isomers of alkenes is established. Based on the norm of the matrix of molecular structure matrix, a mathematical model was established to predict the chromatographic retention index, boiling point, density, refractive index and molar refractive index of cis-trans-isomers of alkenes. The prediction results were better than those of literature. The structural matrix of cis-trans isomers of olefins can effectively distinguish the cis-structure from the trans-structure, and has a more definite physical meaning. LOO cross-validation and random sampling results show that the model has good stability and strong predictive ability. Opened up a new idea and new method of QSPR of cis-trans and cis-olefin.