Interactions between metal cations and the ionophore lasalocid. Part 14. Structure of lasalocid–alkali metal cation complex salts in methanol from NMR spectroscopy and computational experiments

Abstract

13 C and 1H NMR spectra were obtained and totally assigned for all the alkali metal cation complex salts of lasalocid in methanol. Most of the corresponding 1H–1H coupling constants were also accessed. Computational experiments in the solvent methanol involving either Monte-Carlo statistical mechanics simulations or quantum semiempirical calculations in a continuum were also carried out. These data provided insight into the structure and solvation of these species in methanol.