Crystal structure, Hirshfeld surface analysis, and physicochemical studies of a new Cu(II) complex with 2-amino-4-methylpyrimidine

The chemical preparation, crystal structure, magnetic study and spectroscopic characterization of the new Cu(II) complex with the monodentate ligand 2-amino-4-methylpyrimidine [Cu2(CH3COO)4(C5N3H7)2] are reported. The copper atoms are surrounded by one nitrogen atom from one 2-amino-4-methylpyrimidine ligand and four oxygen atoms of CH3COO− groups yielding to a penta-coordination of the metal ion. In the structural arrangement, the amino group and the pyrimidine nitrogen atom of neighboring molecules are linked together through a pair of N-H⋯N hydrogen bonds forming a 1-D corrugated chain running along the [111] direction wherein the complex molecules are located parallel to the (a, c) plane at z = ½. Intermolecular interactions were investigated by Hirshfeld surfaces and contact enrichment tools. Mulliken charge distribution, molecular electrostatic potential (MEP) maps and HOMO and LUMO energy gaps have been computed. The vibrational absorption bands were identified by infrared spectroscopy. Magnetic properties were also studied to characterize the complex. [Display omitted] •A new coordination compound [Cu2(CH3COO)4(C5N3H7)2] was synthesized.•The Cu(II) ion is in a slightly distorted square pyramid geometry.•The crystal packing is stabilized by multiple hydrogen bonds.•Hirshfeld surface analysis was used to evaluate intermolecular contacts.•Magnetic properties were studied to characterize the complex.