Crystal structure and physical properties of the new 2D polymeric compound bis(1,5-diaminotetrazole)dichlorocopper(II)

Two new coordination complexes, Cu(datz)Cl2 and Cu(datz)2Cl2, where datz is 1,5-diaminotetrazole, have been obtained by the reaction of copper(II) chloride with datz. For one of them, Cu(datz)2Cl2, the crystal structure, magnetic susceptibility and thermal properties are reported. For the other compound only spectroscopic and thermal properties are presented. In Cu(datz)2Cl2 the Cu atoms were found to be octahedrally coordinated. Equatorial positions are occupied by two chloride anions and two tetrazole ligands via their N4 donor atoms. Surprisingly, the amino groups at the N1 atom of the tetrazole ring of nearby molecules are in axial positions. Each copper atom is linked with four others through the datz molecules to form 2D polymeric networks parallel to the yz plane. Magnetic properties of Cu(datz)2Cl2 and the data of quantum-chemical calculations of molecular electrostatic potential and energies of hydronation of nitrogen atoms for datz using MP2/6-31G* and B3LYP/6-31G* levels of theory are in agreement with the structural data obtained.