应用化学 ›› 1993, Vol. 0 ›› Issue (6): 49-52.
• 研究论文 • 上一篇 下一篇
杨翌秋, 许禄
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Yang Yiqiu, Xu Lu
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摘要： 本文提出一种新的拓扑指数—EA系列指数,它是从表示分子图形的邻接矩阵出发,结合图形中顶点的度构造成EA矩阵,计算EA矩阵的本征值,求出本征值绝对值和指数EA∑及本征值绝对值最大值指数EAmax,实验表明,EA系列指数具有良好的唯一性和相关性。
关键词: 结构/性质相关, 拓扑指数, 分子结构
Abstract: In this work, the adjacency matrices of molecules are extended. The extended matrices are defined as EA matrices. Two new topological indexes based on the eigenvalues of the EA matrices are EAΣ and EAmax. EAΣ is the sum of the absolute eigenvalues of the EA matrices, and EAmax is the maximum of the absolute eigenvalues of the EA matrices EAΣ and EAmax are called EA Seriers Indexes(EASI). Research shows that EASI are highly discriminating and well correlated with some physicochemical properties of organic compounds.
Key words: QSPR, topological index, molecular structure
杨翌秋, 许禄. 化合物结构/性质相关的研究—拓扑指数法(Ⅰ)[J]. 应用化学, 1993, 0(6): 49-52.
Yang Yiqiu, Xu Lu. NEW TOPOLOGICAL INDEXES FOR STRUCTURE—PROPERTY RELATIONSHIPS AMONG ORGANIC COMPOUNDS(Ⅰ)[J]. Chinese Journal of Applied Chemistry, 1993, 0(6): 49-52.
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