Synthesis, structure and quantum chemistry study of the 4-Iodopyrazole copper complexes

Two novel structural copper complexes: [Cu 3 (Ipz) 3 ] (1) and [Cu (SO 4 )(Ipz 4 )] · 2H 2 O · CH 3 OH (2) were synthesized by the hydrothermal reaction and the solution method, respectively. The complexes were characterized by elemental analysis, IR spectroscopy, UV spectrum and single crystal X-ray diffraction. Structural analyses have revealed that the complex 1 is crystallized in the orthorhombic system with Pnma space group. The complex 2 is crystallized in the Triclinic system with P1 space group. In the structure of the two complexes, the oxidation state of Cu atoms are +1 and +2, respectively, the coordinate environment of the metal and the coordinate model of the ligand are absolutely different. In the complex 1, copper is a two coordination atom, connected with ligand forming a nine-membered ring. However, the complex 2 is a six coordination atom, using coordinate sulfate group to form an infinite chain. Additionally, by using the quantum chemistry method electronic characteristic of the two complexes were performed, in the mean time, the luminescent spectrum of complex 1 was analyzed.