银盐络合物对己烯同分异构体分离的量化模拟研究

Simulation of the separation of C6-olefin isomers in reactive extractants using gaussian software

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。

There are various potential extractant systems that may have effectivenessfor the Separation of C6-olefin isomers. Using computer simulation, the configuration and chemical or physical properties can be researched, without conducting experiments on every potential extractants, which can save lots of time and money. In this paper, we calculated the Gibbs function（AG） and equilibrium constant （K） in the reaction of silver ions with C6-olefin isomers.