环烯
一般化
Hückel法
分子轨道
原子轨道
物理
理论物理学
化学
数学
纯数学
计算化学
量子力学
分子
数学分析
电子
作者
Douglas J. Klein,A.T. Balaban
出处
期刊:Journal of Molecular Structure-theochem
[Elsevier]
日期:1992-07-01
卷期号:259: 307-315
被引量:5
标识
DOI:10.1016/0166-1280(92)87021-q
摘要
Within the framework of the simple Hückel molecular orbital model we present a "topological" generalization of the standard Hückel-Möbius rule concerning cycles of sizes 4 and 4n + 2. This generalization says that the number of non-bonding orbitals as well as the balance between bonding and anti-bonding orbitals is preserved under a prescribed two-site "reductive" structural transformation, which for the special case of a single cycle (annulene) reduces in essence to the conventional Hückel-Möbius rule.
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