Mathematical and Chemical Analysis of Wiener's Polarity Number
Mathematical and Chemical Analysis of Wiener's Polarity Number
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DOI：
10.1533/9780857099617.38
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发表时间：
2002
期刊：
影响因子：
--
通讯作者：
H. Hosoya;Ying-Duo Gao
中科院分区：
文献类型：
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作者：
H. Hosoya;Ying-Duo Gao
极性数p是Wiener提出的与烷烃异构体热力学量相关的两个拓扑指数之一，但相对于著名的路径数w，它并没有引起QSAR和物理化学研究者的重视。然而，p与液体密度、d、折射率和摩尔体积显著相关。在本章中，p与d的这种异常良好的相关性，以及其他相关的拓扑指数A3和Z3，用许多例子来说明。指出随着烷烃分子尺寸的增大，p与w之间的相关系数变大。它还表明，A3是很好的相关性与p，如果少量的Hosoya的拓扑指数，Z1和Z3，是相加的。利用Hosoya提出的旋转多项式估计烷烃分子旋转构象的统计分布，可以揭示p和d高度相关的秘密。我们表明，烷烃骨架中的碳原子的3步对（p数）的数量越大，烷烃液体的密度越大。
One of the first two topological indices proposed by Wiener for correlating with the thermodynamic quantities of alkane isomers, the polarity number, p, has not been paid much attention by researchers involved in both QSAR and physical chemistry studies in contrast to the famous path number, w. However, p is remarkably well correlated with liquid density, d, refractive index, and molar volume. In this chapter this abnormally good correlation of p with d, together with other related topological indices, A3 and Z3, is shown with many examples. It is pointed out that as the size of alkane increases the correlation coefficient between p and w becomes fairly large. It is also shown that A3 is well correlated with p if a small amount of either of Hosoya's topological indices, Z1 and Z3, is combined additively. The secret of high correlation between p and d can be achieved by using the rotational polynomial proposed by Hosoya, which can estimate the statistical distribution of the rotational conformers of alkane molecules. We show that the greater the number of 3-step pairs (p number) of carbon atoms in the alkane skeleton, the denser the alkane liquid.