氧芴溶解度参数的模拟计算及氧芴的提纯工艺研究

Simulated calculation of solubility parameters and purification of dibenzofuran

采用Materials Studio软件,通过构建氧芴、芴、苊的分子模型,优化模型,建立周期性盒子,优化盒子,分子动力学计算,模拟计算出三者的溶解度参数分别为21.256、23.055、20.302。根据"相似相溶"的原理筛选出与氧芴溶解度参数相近的试剂无水乙醇、正丙醇、正丁醇、二甲苯、溶剂E作为提纯氧芴的溶剂,在一定的结晶条件下,用这5种试剂分别对氧芴进行洗涤提纯,从中优选出溶剂E作为提纯氧芴的合适溶剂。研究了不同结晶条件对氧芴产品质量分数和收率的影响,最终确定出较为合适的氧芴提纯工艺参数:氧芴与溶剂E质量配比为1,搅拌时间20 min,洗涤温度20℃,重复洗涤2次。由此可以将氧芴质量分数由81.74%提纯至99.10%。

With Materials Studio software,the solubility parameters of dibenzofuran,fluorine,acenaphthene are calculated by constructing and optimizing molecular model,establishing and optimizing periodic box and calculating molecular dynamics. The solubility parameters are 21. 256,23. 055,20. 302,respectively. According to the principle of＂similar dissolves＂,anhydrous ethanol,n-propanol,n-butanol,xylene,solvent E are selected as purifying solvent of dibenzofuran. Under the specific conditions of crystallization,solvent E can be determined as the optimal extractant by purifying dibenzofuran with the five kinds of reagents. The effects of different crystallization conditions on the purity and yield of dibenzofuran product are studied. The suitable purification process parameters of dibenzofuran are eventually determined as follows： 1 ∶ 1 of the ratio of dibenzofuran and solvent E,20 minutes of stirring time,20℃ of washing temperature and 2 of washing times. The purity of dibenzofuran can be improved from 81. 74% to 99. 10%.