Possible interactions between fused pyrazole derivative and magnesium ions - NMR experiments and theoretical calculations

Abstract

The paper verifies our recently described NMR approach for the determination of interaction sites between a heterocyclic ligand and magnesium ions. The method is based on the comparison of chemical shifts of condensed pyrazole derivative before and after the complexation with magnesium salt and is supported by DFT (B3LYP/6-31G(d,p) level of theory, CPCM solvation model, GIAO method) and classical molecular dynamics theoretical calculations.