| 一个新的量子拓扑指数及其对镧系元素理化性质的预测 |
| A Novel Quantum Topological Index and Predicting Physical-chemical Properties of the Lanthanidx |
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| 摘要: 在基态原子价壳层电子隐核图的基础上，基于拓扑化学原理以及原子价壳层电子量子结构特征，构建了原子价壳层电子量子拓扑指数QTI，它对基态原子实现唯一性表征，具有优良的结构选择性。用QTI指数与镧系元素的16种物理化学性质按数学模型P=aQTI+b进行关联。结果表明，QTI不仅与镧系元素的16种理化性质具有良好的相关性，而且较其他文献所报道的研究工作物理意义更明确，方法更简单。 |
| 关键词: 价壳层电子 量子拓扑指数 镧系元素 物理化学性质 定量构效关系 |
| 基金项目: |
| Abstract: A novel quantum topological index QTI is proposed based on adjacency matrix by introducing quantum numbers and topological chemical principle on the basis of valence shell electron structure character and interaction among electrons in this paper. Topological index QTI appears uniquely to the ground state atom and has excellent structural selectivity. The index is utilized to study quantitatively the structure-property relationship of lanthanide with math model P=aQTI+b (a, b are constant). The topological index QTI is correlated with 16 physicochemical properties of lanthanides, such as effective nuclear charges, dissolution heat of anhydrous chloride substances, pKm value of hydroxide, electronegativity, standard electrode potential and ion hydrated energy of lanthanide and so on. The results indicate that calculated values are in excellent agreement with the experimental values. It has been demonstrated that the method possesses the advantage of easy computation and clear physical significance. |
| Keywords: valence shell electron quantum topological index lanthanide physicochemical property quantitative structure-property relationship |
| 投稿时间：2004-12-20 修订日期：2005-03-10 |
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| 戴益民,文松年,聂长明,李忠海.一个新的量子拓扑指数及其对镧系元素理化性质的预测[J].无机化学学报,2005,21(7):1015-1019. |
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