INTERACTIONS BETWEEN METAL-CATIONS AND THE IONOPHORE LASALOCID .14. STRUCTURE OF LASALOCID-ALKALI METAL CATION COMPLEX SALTS IN METHANOL FROM NMR-SPECTROSCOPY AND COMPUTATIONAL EXPERIMENTS

C-13 and H-1 NMR spectra were obtained and totally assigned for all th e alkali metal cation complex salts of lasalocid in methanol. Most of the corresponding H-1-H-1 coupling constants were also accessed. Compu tational experiments in the solvent methanol involving either Monte-Ca rlo statistical mechanics simulations or quantum semiempirical calcula tions in a continuum were also carried out. These data provided insigh t into the structure and solvation of these species in methanol.