苯型烃的芳香性新模型——对偶圈

A New Model of Aromaticity of Benzenoid Hydrocarbons——Symmetric Coupling Circuits

假设苯型烃的各Kekulé结构的重量与其中的Kekulé苯环(即基础共轭圈)数成正比——重量正比假设。根据自旋偶合价键法计算结果,提出苯型烃的芳香性新模型——对偶圈(SCC)模型,它包括SCC概念、SCC结构及SCC法;从SCC法导出计算苯型烃的共振能的通式,其计算值与实验值高度接近,结果令人满意。

It is assumed that the weight of each Kekule structure for a benzenoid hydrocarbon is directly proportional to the number of Kekule benzene rings, that is, basic conjugated circuits, contained in the said Kekule structure-the assumption of diect proportion by weight. In the light of the computational results of spin-coupled valence bond method a new model of aromaticity of benzenoid hydrocarbons-the symmetric coupling circuit (SCC) model-is proposed; and this model involves concept SCC, SCC structure, and SCC method. From the SCC method has been derived the general equation for the calculation of the resonance energies of benzenoid hydrocarbons. The calculated values approximated highly to the experimental values, and the results are satisfactory.