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.