苯环乙酰基化反应变化途径的CNDO/2的计算

Route of Aromatic Ring Acetylation Calculated by CNDO/2 Method

通过CNDO/2计算,分别得到了在苯环乙酰基化反应中,AlCl_(3)催化和无催化两种形成CH_(3)CO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。

The paper deals with the study about reaction mechanism of acetylation in aromatic ring catalyzed with AlCl_(3) by method of CNDO/2. The calculation found: (1) a more preferable route of reaction process and activation energy, (2) the generation of δ - complex alone in the course of the reaction process and no π -compkcx formation. The paper further shows that on accout of the solvent effect activation energy has been decreased.