本文结合我们的教研工作,评介了[美]Mulliken和[英]Coulson等权威理论化学家关于甲苯中超共轭效应的分子轨道计算模型和计算结果。着重阐明了借助群论设计分子结构计算模型的方法和意义。实际上,运用该方法处理甲苯的结果,较满意地介决了长期遗留下来的被认为“困难”和“不确定”的一个基本问题。 Combining with our teaching work, this paper reviews the molecular orbital calculation models and calculations of superconjugation effects in toluene by authoritative theoretical chemists such as Mulliken and Coulson in the United States. The method and significance of designing the molecular structure calculation model by means of group theory are emphatically expounded. In fact, the treatment of toluene by this method satisfactorily solves a longstanding legacy of the basic problems considered “difficult” and “uncertain”.