Forcing, Freedom, & Uniqueness in Graph Theory & Chemistry
Forcing, Freedom, & Uniqueness in Graph Theory & Chemistry
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DOI：
10.5562/cca2000
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发表时间：
2014-04
影响因子：
0.3
通讯作者：
D. Klein;V. Rosenfeld
中科院分区：
文献类型：
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作者：
D. Klein;V. Rosenfeld
Harary和Randic的“强迫”和“自由”的概念涉及凯库勒结构的双键子集，例如对凯库勒结构是唯一的。这样的强迫集被认为是非常普遍的，以处理各种其他覆盖，因此，强迫似乎是基本的，并显着的潜在效用。与（分子）图相关的各种强迫不变量随之而来，提供了说明性的（化学）例子和一些数学结果。一个互补的“独特性”的想法是注意到，并建立了一般特性的“衍生性”的“强迫”（如相关的QSPR拟合）。简要地指出了化学中各种力产生的不同方式。(doi：10.5562/cca2000）
Harary’s & Randic’s ideas of “forcing” & “freedom” involve subsets of double bonds of Kekule structure such as to be unique to that Kekule structure. Such forcing sets are argued to be greatly generalizable to deal with various other coverings, and thence forcing seems to be fundamental, and of notable potential utility. Various forcing invariants associated to (molecular) graphs ensue, with illustrative (chemical) examples and some mathematical consequences being provided. A complementary “uniqueness” idea is noted, and the general characteristic of “derivativity” of “forcing” is established (as is relevant for QSPR fittings). Different ways in which different sorts of forcings arise in chemistry are briefly indicated.(doi: 10.5562/cca2000)