Synthesis and characterization of a mononuclear zinc(ii) Schiff base complex: on the importance of C-H⋯π interactions.

A zinc(ii) complex, [ZnL(HO)]·HO {HL = 2,2'-[(2,2-dimethyl-1,3-propanediyl)bis(nitrilomethylidyne)]bis[6-ethoxyphenol]} has been synthesized and characterized by UV-vis and IR spectroscopy. The structure of the complex has been confirmed by X-ray crystallography and the noncovalent interactions characterized using Hirshfeld surface analysis. In addition to the conventional H-bonds involving the Zn-coordinated and non-coordinated water molecules, interesting C-H⋯π interactions between the H-atoms belonging to aliphatic part of the ligand (2,2-dimethyl-1,3-propanediyl) and the Zn-coordinated aromatic rings are established. These interactions have been studied using DFT calculations (PBE0-D3/def2-TZVP) and characterized using molecular electrostatic potential (MEP) surfaces and the noncovalent interaction (NCI) plot index analyses.