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从影响分子折光率的结构因素出发,提出了一个6参数QSPR模型,该模型对203个单取代烷烃RX(X=SH、OH、NH2、Cl、Br和I)分子折光率的预测误差仅为0.008 3.此外,对所得到的模型进行了合理的解释.该模型所采用的参数是由拓扑-量子矩阵方法提取的,兼有拓扑指数计算速度快的长处和量子化学参数物理意义明确的优点,为理解分子结构-折光率之间的关系提供了一个新的视野和思路.表1,参10.
Based on the structural factors that affect the refractive index of molecules, a 6-parameter QSPR model is proposed. The prediction error of the refractive index of 203 single-substituted alkanes RX (X = SH, OH, NH2, Cl, Br and I) 0.008 3. In addition, the model is reasonably explained.The parameters adopted by this model are extracted by the topology-quantum matrix method, which has the advantages of fast computation speed of topological index and definite physical advantages of quantum chemical parameters , Providing a new perspective and thinking for understanding the relationship between molecular structure and refractive index.