Stable structures of 12-crown-O3N complexes with Li+ or Na+ in aqueous and acetonitrile solutions

Molecular geometries of crown ether derivatives play an important role in capturing and transporting alkali metal ions such as Li+ and Na+. As the selectivity of ions is observed in solutions, it is necessary to know their molecular structures in solutions. Recently, we investigated stable conformations of 12-crown-O3N and its Li+ complex in aqueous solution by the combination of three programs, the CONFLEX, Gaussian 98, and BOSS programs. In the present study, we applied the same procedure to investigate stable structures of 12-crown-O3N complexes with an alkali ion in aqueous and acetonitrile solutions. It was confirmed that the stable structures of Li+ and Na+ complexes in solutions are highly dependent on the polarity of the solvents.