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通过CNDO/2计算,分别得到了在苯环乙酰基化反应中,AlCJ_3催化和无催化两种形成CH_3CO的反应历程及其能量变化曲线和活化能,给出了该反应的中间体σ络合物的较优几何构型,确认了该体系的溶剂化系数。本文还探讨了π络合物的存在问题。
Through the calculation of CNDO / 2, the reaction process and the energy curve and activation energy of the formation of CH_3CO with and without AlCJ_3 in the acetylation of benzene ring were obtained respectively. The intermediate σ complex The better geometric configuration of the material confirms the solvating coefficient of the system. This article also discusses the existence of π complexes.