Li plus -Li plus and Na plus -Li plus ion pairs in aqueous solution

Like ion pair Li+-Li+ and mix ion pair Na+-Li+ in aqueous solution were investigated by high level ab initio calculation and quantum mechanical effective fragment potential molecular dynamics (QM/EFP MD). Our QM/ EFP-MD predicts that like ion pair Li+-Li+ are more likely to be observed than mix ion pair Na+-Li+ in the solution. In a particular, the formation of Li+-Li+ is less than that of Na+-Na+, and the formation of Na+-Li+ is even worse. The local structural analysis indicates that three-water bridging structure is dominating in Li+-Li+ion pair in the solution whereas the Na+-Li+ ion pair mostly bound to one water molecule. Both the MD and QM study suggests that one water bridging structure is very unstable.

Automated summary

The behavior of ion pairs Li+-Li+ and Na+-Li+ in aqueous solution was investigated using high level ab initio calculation and quantum mechanical effective fragment potential molecular dynamics (QM/EFP MD). It was found that like ion pairs Li+-Li+ are more likely to be observed than mix ion pairs Na+-Li+ in the solution.