Effect of anhydrous AlCl3 catalyst on the acetylation of ferrocene by DFT
Liu Xiaoju*, Xiang Yulin, Chen Jinzhong
Yulin University of Chemistry and Chemical Engineering,Yulin 719000,Shaanxi,China
Abstract
The effect of anhydrous AlCl3 catalyst on the acetylation of ferrocene was theoretically studied by DFT.The geometric configurations of reactants,products,intermediates and transition states were optimized and vibration analysis at the level of B3LYP/ 6-31g*,and the correctness of transition states was confirmed by the calculation of intrinsic reaction coordinates(IRC).Single point energy was calculated at b2plypd3/def2tzvp level.The whole solvation effect was considered by using the polarized continuum model(IEF-PCM). The results showed that the anhydrous AlCl3 greatly reduced the barrier of the reaction,and it was the key to ensure the reaction.
图3 二茂铁与乙酰氯在二氯甲烷溶液中乙酰化反应的吉布斯自由能垒(无催化剂)Figure 3 Gibbs energy profiles of the reaction of ferrocene with acetyl chloride in dichloromethane(no catalyst assist)
图4 二茂铁与乙酰氯在二氯甲烷溶液中乙酰化反应的吉布斯自由能垒(AlCl3为催化剂)Figure 4 Gibbs energy profiles of the reaction of ferrocene with acetyl chloride in dichloromethane(catalyzed by AlCl3)
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