Hirshfeld surface analysis, crystal structure and physicochemical studies of a new Zn(II) complex with the 2,6-dimethylpyrimidin-4-(1H)-one ligand

Abstract

A new Zn(II) complex with the monodentate ligand 2,6-dimethylpyrimidin-4-(1H)-one, [ZnCl(C6H8N2O)2H2O]NO3·H2O, has been prepared and characterized by single crystal X-ray diffraction, elemental analysis, CP–MAS NMR and IR spectroscopy. The Zn(II) cation is tetra-coordinated, in a distorted tetrahedral fashion, by two nitrogen atoms of two organic ligands, one water oxygen atom and one chlorine atom. In the atomic arrangement, the [ZnCl(C6H8N2O)2H2O]+ neighbor complexes are connected to each other via O–H ….O, O–H⋯Cl and N–H⋯O hydrogen bonds to form a ribbon running along the b-axis direction. The ribbons are interconnected by the nitrate anions via O–H⋯O and N4–H⋯O hydrogen bonds to form layers parallel to (102‾) plane. Intermolecular interactions were investigated by Hirshfeld surfaces. Globally, the structure is maintained primarily by the metal atom coordination as well as strong and weak (O,N,C)–H⋯O hydrogen bonds and C–H … π interactions. Besides a few strong electrostatic interactions (coordination and H-bonds), the nitrate and chloride anions are surrounded by many electropositive CH3 groups. The 13C and 15N CP–MAS NMR spectra are discussed and the vibrational absorption bands were identified by infrared spectroscopy. Electronic properties such as HOMO and LUMO energies were derived.