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对于种类繁多的萃取体系,计算机模拟可以深入认识其结构组成和性质的关系、初步计算对不同萃取体系中己烯同分异构体的选择性,可以节省大量实验时间和费用。本文尝试用量子力学Hartree-Fock法和B3LYP法模拟计算银离子与不同烯烃络合反应的吉布斯自由能,从而计算关联银离子分离己烯同分异构体的效果。
For a wide range of extraction systems, computer simulation can understand the relationship between the composition and the nature of the structure. The preliminary calculation of the selectivity to the hexene isomers in different extraction systems can save a lot of time and cost. In this paper, we attempt to calculate the Gibbs free energies of the complexation of silver ions with different olefins by the Hartree-Fock method and the B3LYP method, and then calculate the effect of the related silver ion separation of hexene isomers.