Conformational analysis of some ion-conducting helix polyethers by molecular modelling
Abstract Molecular mechanics calculations and computer graphics are made in order to model the interactions between a number of helix-structured polyethers and a Li ion. The structures of the helix and double-helix polyethers were optimized by minimizing the intra-molecular and intermolecular energies. The interactions potentials between the Li ion and the optimized helix-structured polyether were determined by translating the Li ion through the helix along the x -axis in steps of 0.1 A. This is only preliminary research relating to the use of molecular modelling in a study of the electric conduction properties of polyether-salt systems. Even this static model, however, can provide an explanation as to why some polyether-salt systems conduct electricity better than others.