Molecular dynamics study of 21C7 crown ether derivatives and their alkali cation complexes. Comparison with 1,3-alt-calix[4]arene-crown-6 compounds
Abstract
A molecular dynamics study in vacuo and in an explicit water phase was undertaken on 21C7 benzo and cyclohexano crown ether derivatives, in order to better understand the differences between these compounds and calixarene-crown-6 compounds regarding the complexation of alkali