高含量卡托辛合成的理论与实验研究

2，2'-双（乙基二茂铁）丙烷（卡托辛）是一种综合性能优良的高效液体燃速催化剂，主要包含4种乙基取代位置不同、物理和化学性质均很相近的卡托辛同分异构体和不同取代基的双二茂铁丙烷，其中卡托辛同分异构体与其他双二茂铁丙烷很难分离。首先，采用密度泛函理论（DFT）方法模拟确定了4种同分异构体的结构，分别获得4种同分异构体的1H-NMR和13C-NMR理论谱图。其次，计算研究了合成过程中温度对产物中4种同分异构体含量的影响。最后，在理论合成条件的指导下，以高纯度乙基二茂铁和丙酮为原料、浓硫酸为催化剂，合成了卡托辛粗品。结果表明:利用惰性气体辅助蒸汽蒸馏法得到纯度大于99.0%的卡托辛同分异构体，收率高于94.0%，并通过核磁共振法确定了其结构。 

Theoretical and experimental study on synthesis of high-content catocene

2, 2'-bis (ethylferrocenyl) propane (catocene) is a kind of high-efficiency burning rate liquid catalyst with excellent comprehensive performance. It is a mixture with four isomers of the different substituting positions of ethyl groups and other different substitutions of diferrocenyl propane compounds, which are difficult to separate due to their similarly physical and chemical properties. In this paper, Density Functional Theory (DFT) was used to simulate and determine the structure of the four isomers, and 1H-NMR and 13C-NMR spectra of the four isomers were obtained respectively. Meanwhile, the influence of reaction temperature on the content of four isomers in the product was studied. Under the guidance of the theory, the crude catocene was synthesized from high-purity ethylferrocene and acetone with sulfuric acid as catalyst and was purified by vapor distillation in inert gas atmosphere. The yield of catocene is more than 94.0% with a purity of more than 99.0%. The structure of synthetic product is confirmed by nuclear magnetic resonance spectra.