Synthesis, Crystal Structure, Hirshfeld Surface Analysis and DFT Calculations of Two New Cu(II) and Cd(II) Complexes with the 4-Amino-6-methoxypyrimidine Ligand.

Two new mononuclear complexes, [Cu2Cl1.23(NO3)0.77(Ampy)4(H2O)4](NO3)2·4H2O (I) and [CdI2(Ampy)2] (II) (Ampy = 4-amino-6-methoxypyrimidine) have been synthesized and characterized by single crystal X-ray diffraction studies (CCDC nos. 2023331 (I), 2023331 (II)) at 295 K for (I) and 100 K for (II). The structure of the Cu(II) complex shows that the Cu(II) central atom is five-coordinated with a distorted square pyramidal geometry. In compound (II) the Cd(II) cations are tetracoordinated with a distorted tetrahedral fashion. Intermolecular interactions were investigated by Hirshfeld surfaces. Electronic properties such as HOMO and LUMO energies were derived. [ABSTRACT FROM AUTHOR]