Theoretical binding enthalpies and topological analysis of complexes of linear and cyclic ethers with Li+, Na+ and K+

The complexes formed by several linear unbranched and cyclic ethers with Li+, Na+ and K+ were analyzed with the AIM theory on B3LYP charge densities, that were able to reproduce the available experimental binding enthalpies. The analysis of the structures and AIM properties indicate that, in vacuum, these complexes are formed because of ion–dipole interactions and that no covalent bond is established between the cation and the molecule.