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.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.