Crystal structure, Hirshfeld surface analysis and physicochemical studies of two new Cu(II) complexes with the ligand 2-amino-6-methylpyrimidin-4-(1H)-one

Abstract

The chemical preparation, crystal structure and spectroscopic characterization of two new Cu(II) complexes [Cu(ampymo)4](O2CMe)2, (1) and [Cu(C5H7N3O)2(H2O)3](CH3COO)2, [Cu(ampymo)2(H2O)3](O2CMe)2, (2) with the monodentate ligand 2-amino-6-methylpyrimidin-4-(1H)-one, (ampymo), are reported. In (1), the Cu(II) atom is four-coordinated, in a square planar fashion, by nitrogen atoms of four ampymo ligands. In (2), it is five-coordinated in a square pyramidal fashion by two pyrimidine nitrogen atoms and three water oxygen atoms. The crystal structure of (1) is stabilized by NH⋯O hydrogen bonds with pillars of the cationic complexes alternating with channels occupied by the acetate anions. In the atomic arrangement of (2), the complex cations are located parallel to the (a, b) plane between which the acetate anions intercalate by establishing hydrogen bonds with these cations to form a tridimensional network. The vibrational absorption bands were identified by infrared spectroscopy. Intermolecular interactions were investigated via Hirshfeld surfaces and electronic properties such as HOMO and LUMO energies were derived.