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提出拓扑化学行为概念,把对化合物性质最具影响力的因素归纳为拓扑生长力和拓扑阻滞力。根据该原理,利用价电子轨道能量对价电子距离矩阵进行修正。研究表明OET(轨道能量拓扑指数)对镧系元素和锕系元素的物理化学性质具有良好的应用,尤其是对尚未借助QSPR(定量结构性质关系)手段进行研究的光谱性质。LOOCV(留一法交叉检验)的结果验证了模型的良好稳定性和预测能力,采用的检验参数有:PRESS/SSY,SEPCV,RCV,SPRESS和PSE,其中PRESS/SSY比值介于0.0006和0.1148之间。与文献进行比较,本文方法所得结果与之接近或更好。研究显示正是基于拓扑化学行为才有本文方法良好和较广的应用。
The concept of topological chemical behavior is proposed, and the factors that have the most influence on the properties of compounds are summarized as topological growth force and topological block force. According to this principle, the valence electron orbital energy is used to correct the valence electron distance matrix. Studies have shown that OET (Orbital Energy Topology Index) has good applications for the physico-chemical properties of lanthanides and actinides, especially for the spectral properties that have not been studied by means of QSPR (Quantitative Structure-Property Relationships). The results of LOOCV (left one-way crossover test) validated the good stability and predictive ability of the model. The test parameters used were: PRESS / SSY, SEPCV, RCV, SPRESS and PSE with PRESS / SSY ratios between 0.0006 and 0.1148 between. Compared with the literature, the results obtained by this method are close to or better. The research shows that it is based on topological chemical behavior that this method has a good and wide application.