Synthesis, characterization and crystal structure determination of zinc (II) and mercury (II) complexes with 2,2′-dimethyl-4,4′-bithiazole

The 2,2'-dimethyl-4,4'-bithiazole ligand (1), (dm4bt), and its Zn and Hg complexes have been prepared. A conformational property calculation at the DFT level for the ligand shows the anti conformation is energetically more stable by about 22.83 kJ/mol and the rotational barrier is about 32.01 kJ/mol for. the anti --> syn conversion, a phenomena happening during complex formation. The complexes [Zn(dm4bt)Cl-2] (2) and [Hg(dm4bt)Cl-2](3) have spectral properties typical for d(10) metal diimine systems. The structures of the ligand and the two complexes have been determined by the single crystal diffraction method. The X-ray structure determinations show that both complexes are four coordinated by two chloride atoms and one bidentate. dm4bt. In the Hg complex one of the two chlorides is set at a semi-bridging position. (C) 2008 Published by Elsevier Ltd.