DFT方法研究无水AlCl3催化剂对二茂铁乙酰化反应的影响  

Effect of anhydrous AlCl3 catalyst on the acetylation of ferrocene by DFT

作　　者：刘晓菊[1] 相玉琳[1] 陈锦中 Liu Xiaoju;Xiang Yulin;Chen Jinzhong(Yulin University of Chemistry and Chemical Engineering,Yulin 719000,Shaanxi,China)

机构地区：[1]榆林学院化学与化工学院,陕西榆林719000

出　　处：《工业催化》2020年第6期32-34,共3页Industrial Catalysis

基　　金：陕西省科技厅基金项目(2016NY-221);陕西省教育厅基金项目(No.15JK1849、No.17JS144)。

摘　　要：通过DFT方法理论研究无水AlCl3催化剂对二茂铁乙酰化反应的影响。反应物、产物、中间体和过渡态的几何构型在B3LYP/6-31G*水平上进行优化和振动分析,过渡态正确性用内禀反应坐标(IRC)计算进行确认。在b2plypd3/def2tzvp级别进行单点能量计算。利用极化连续介质模型(IEF-PCM)考虑整体溶剂化效应。结果表明,无水AlCl3催化剂大大降低了反应的吉布斯自由能垒,是保证反应可以发生的关键。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/def2 tzvp 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.

关 键 词：催化化学 二茂铁 乙酰化反应 DFT方法 无水AlCl3催化剂 

分 类 号：O643.36[理学—物理化学] TQ019[理学—化学]