Interactions between indazole derivative and magnesium cations – NMR investigations and theoretical calculations

The paper describes a new NMR approach for the determination of interaction sites between a heterocyclic ligand, like indazole, and magnesium ions. The method is based on the comparison of chemical shifts of indazole derivative before and after complexation with magnesium salt and is supported by DFT (B3LYP/6-31G(d,p) level of theory, solvent model PCM, IGLO-II basis set) theoretical calculations.