Ordering of Kekulé structures using nonadjacent numbers
Ordering of Kekulé structures using nonadjacent numbers
复制标题
使用不相邻数对凯库勒结构进行排序
DOI：
10.1002/qua.560240605
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发表时间：
1983
影响因子：
2.2
通讯作者：
A. Osman
中科院分区：
文献类型：
--
作者：
S. El;A. Osman
凯库勒指数和共轭电路计算36凯库勒结构，连同两个VB量与相应的因子图（以前称为亚分子）。这些后者quantitites是不相邻的Hosoya和兰迪奇的连接性指数的倒数。发现Hosoya指数成功地将一组属于同一烃的Kekule结构与它们的Kekule指数和分支指数平行排列。这就证实了VB理论与MO理论的关系。一个编码是通过对烃的所有凯库勒结构中不相邻数的贡献求和而得到的。由此产生的代码的顺序被发现是相同的顺序的分子性质（共振能，π能量，和本征值）的烃。
Kekule indices and conjugated circuits are computed for 36 Kekule structures, together with two VB quantities associated with the corresponding factor graphs (previously called submolecules). These latter quantitites are nonadjacent numbers of Hosoya and the reciprocal of the connectivity indices of Randic. It was found that the index of Hosoya successfully orders a set of Kekule structures belonging to the same hydrocarbon in a parallel order as their Kekule indices and branching indices. This substantiates the relation between VB and MO theories. A code is derived by summing contributions of nonadjacent numbers in all Kekule stuctures of a hydrocarbon. The order of the resulting codes is found to be identical to the order of the molecular properties (resonance energies, π-energies, and eigenvalues) of the hydrocarbons.