Abstract
The successive formation of complexes MA+ and MA2 of alkaline-earth cations M2+ with lasalocid HA is observable in methanol. Knowing the corresponding formation constants, it was possible to access NMR parameters specific to these two types of species for the four alkaline-earth cations. 13C and 1H chemical shifts are reported for MA+ and MA2; 1H–1H coupling constants for MA+ only. Experiments at low temperature and experiments using the paramagnetic cation Mn2+ determined the coordination sites. All these data show an appreciable variability of coordination in the series of alkaline-earth cations. Computations using the semi-empirical quantum methods AM1 and PM3 and Monte-Carlo simulations in methanol according to BOSS, mainly on MgA+ and BaA+ fully confirmed these findings.
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