pH-induced structural variations of two new Mg(II)-PDA complexes: experimental and theoretical studies

PH-dependent reaction between 2,6-pyridine dicarboxylic acid (PDA) and Mg(NO 3 ) 2 in water results in the formation of two new complexes ( 1 ) and ( 2 ). The grown complexes are characterized through singlecrystal X-ray diffraction analyses. The structural investigations exhibit that the hydrogen bonds and lonepair r interactions stabilize the crystal structure of the complex (1) whereas complex (2) is stabilized through hydrogen bonds only. The noncovalent interactions have been characterized using Bader's theory of atoms in molecules (AIM). The nature of these interactions have been studied using atoms in molecules topological analysis. Topological analysis of intermolecular interactions at their bond critical points revealed that all of the interactions are of closed-shell interactions. The noncovalent interaction (NCI) plot index has been performed to characterize the noncovalent interactions of the structures discussed in this study.

Automated summary

This study reports the synthesis of two new complexes through a pH-dependent reaction and characterizes their structures using X-ray diffraction analysis and intermolecular interaction analysis.