高含量卡托辛合成的理论与实验研究

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.