共轭分子结构与其性质关系 (Ⅶ)简易计算部分兀能级

RELATION BETWEEN CONJUGATED MOLECULAR STRUCTURES AND THEIR PROPERTIES(Ⅶ)Facile Calculations of π-Energy Levels of Molecules

本文在用图论方法给出共轭分子本征多项式和根据本征方程系数与根的关系求出其基态总能量的基础上,进一步应用分子对称性,把复杂分子的图形分解成小的分子片。由小的分子片的能谱求出共轭分子的部分兀能级。

The object of this contribution is to explain the facile calculatios of π-energy levels of molecules. Conjugated hydrocarbons having a plane of symmetry perpendicular to the molecular plane and pas-sing through carbon atoms can be decomposed into smaller molecular fragments parent moleule.In the-ory,this relationship is verified by the Heilbronner′s recurrence formula.Those smaller molecular frag-ment can be regarded as repetitive embedding of small fragment in parent molecule.We look upon the embedding of small fragment of energy levels as π-energy levels of conjugated molecule.