A new 1D Zn(II) coordination polymer containing 2-amino-4,6-dimethoxypyrimidine ligand: crystal structure, Hirshfeld surface analysis, and physicochemical studies

Abstract

A new 1-D polymeric zinc(II) complex derived from the neutral bidentate 2-amino-4,6-dimethoxypyrimidine ligand of formula [Zn2Cl4(C6H9N3O2)2]n has been prepared and characterized by single crystal X-ray diffraction, elemental analysis and IR spectroscopy. The Zn(II) cations are tetra-coordinated, in a tetrahedral fashion, by two nitrogen atoms from the pyrimidine ring of the organic ligand and two chloride anions. In the atomic arrangement, the bridge bidentate 2-amino-4,6-dimethoxypyrimidine ligands and the tetra-connected Zn centers link each other to give a 1-D corrugated chain with molecular formula [Zn2Cl4(C6H9N3O2)2]n running along the b-axis direction. These chains, located at z = (2n+1)/4, are interconnected via C–H⋯Cl− hydrogen bonds to form layers parallel to the (a, c) plane and crossing the unit cell at y = ½. These layers are, in turn, connected to each other via C–H⋯Cl− hydrogen bonds to form a three-dimensional supramolecular network. Intermolecular interactions were investigated by Hirshfeld surfaces. The two independent organic ligands show very similar contacts and electrostatic environments. Electronic properties such as HOMO and LUMO energies were derived. The vibrational absorption bands were identified by infrared spectroscopy. This compound was also characterized by thermal analysis to determine its thermal behavior.