A Genferal Method for Evaluating the Resonance Energies of Monocyclic Conjugated Systems and Its Application to Heteroannulenes and Annulenones
A Genferal Method for Evaluating the Resonance Energies of Monocyclic Conjugated Systems and Its Application to Heteroannulenes and Annulenones
复制标题
评估单环共轭体系共振能量的通用方法及其在杂环烯和环烯中的应用
DOI：
10.1246/bcsj.48.1501
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发表时间：
1975
影响因子：
4
通讯作者：
J. Aihara
中科院分区：
文献类型：
--
作者：
J. Aihara
具有无穷多个相同单元结构的单环共轭体系的单位结合能可用作评价具有单一单元结构的单环共轭体系的共振能的参考能量。后一种系统在几何形状上可以是完全不对称的。共振能则表示为具有单单位结构的系统的π能量与无限大系统的单位结合能之间的差。这种方法是合理的heteroannulenes和annulenones的共振能量的适当预测。HMO理论以其最简单的形式使用。
The unit binding energy of a monocyclic conjugated system with an infinite number of the same unit structures can be employed as the reference energy in evaluating the resonance energy of a monocyclic conjugated system with a single unit structure. The latter system may be totally asymmetric in geometry. The resonance energy is then given as the difference between the π-energy of the system with the one-unit structure and the unit binding energy of the infinitely large system. This approach is justified by the proper prediction of the resonance energies for heteroannulenes and annulenones. The HMO theory was used in its simplest form.