Comparative Studies on Tetrakis((μ-1,3-benzothiazole-2-thiol-N,S)-dipalladium(II) with and without Ethanol Solvent Molecule

摘要

The complex of dinuclear palladium(II), [Pd2(C7H4NS2)4]·C2H5OH, has been synthesized and characterized by elemental analysis, IR, UV-Vis spectra, X-ray single crystal diffraction and density functional theory (DFT) calculations. The structure of [Pd2(C7H4NS2)4]·C2H5OH consists of binuclear units of composition [Pd2(C7H4NS2)4] and an ethanol solvent molecule. The coordination geometry around Pd is square-planar, with two Pd atoms linked by four bridging 1,3-benzothiazole-2-thiol ligands via their exocyclic S and heterocyclic N atoms. The Pd-Pd distance is 2.738(2) A. Density functional theory (DFT) calculations of the structure, total energy and electronic configuration have been carried out for the compound [Pd2(C7H4NS2)4]·C2H5OH and the compound [Pd2(C7H4NS2)4]. The calculated results indicate that the presence of solvent C2H5OH has little influence on the molecule structure of [Pd2(C7H4NS2)4]. The solvent C2H5OH molecule changes the electronic configuration of the [Pd2(C7H4NS2)4].