Graph theory and molecular orbitals. VII. The role of resonance structures
Graph theory and molecular orbitals. VII. The role of resonance structures
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图论和分子轨道。
DOI：
10.1063/1.1682402
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发表时间：
1974
影响因子：
4.4
通讯作者：
N. Trinajstic
中科院分区：
文献类型：
--
作者：
D. Cvetkovic;I. Gutman;N. Trinajstic
讨论了 MO 和 VB 理论的最简单变体之间的关系。结果表明，有一个独特的原理导致这两种理论之间的所有一致情况——凯库勒结构与分子图中包含的排列有关[方程1]。 （6）和（7）]。使用图论严格定义了两种理论基本上等效的苯环烃类。证明了这些碳氢化合物的许多拓扑规律。由此，得到了Dewar-Longuet-Higgins方程、Ruedenberg键级和Pauling键级的证明、VB和MO自旋与电荷密度之间的关系以及Heilbronner公式。所有这些结果的有效性限度都是严格确定的。
The relations between the simplest variants of MO and VB theory are discussed. It is shown that there is a unique principle causing all the cases of congruity between these two theories‐Kekule structures being related to the permutations contained in the molecular graph [Eqs. (6) and (7)]. The class of benzenoid hydrocarbons where both theories are substantially equivalent is rigorously defined using graph theory. A number of topological regularities for these hydrocarbons are proved. Thus, the Dewar‐Longuet‐Higgins equation, the proof of the Ruedenberg's and Pauling's bond orders, the relation between the VB and MO spin and charge density, and Heilbronner's formula are obtained. The limits of validity for all these results are strictly determined.