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休克尔分子轨道理论(以下写为 HMO),在解释共轭体系的结构,静态化学性质及预测反应方向等问题上,发挥了很大的作用。虽然它具有定性的或至多不过是半定量的特征,但由它引出的离域π键分子轨道和离域能等概念却是重要的,特别是由休克尔特征量做出的分子图,在研究共轭分子的静态及反应性能上起着指导作用。但是,由于 HMO 中所做的近似太多,导致了该理论的粗略性,我们在“物质结构”课程教学中,遇到了一些有关的问题,现提出来和大家讨论。
The Hookell theory of molecular orbitals (hereafter HMO) plays a significant role in explaining the structure, the static chemical properties of the conjugated system, and predicting the direction of the reaction. Although it has qualitative or at most semi-quantitative characteristics, the concept of delocalized π-bond molecular orbitals and delocalization derived from it is important, especially the molecular map made by the Hector feature, Studies on the static behavior and the reactivity of conjugated molecules play a guiding role. However, due to the similarities and omissions made in the HMO, which lead to the roughness of the theory, we have encountered some related problems in the teaching of the “material structure” and are now ready to discuss with you.