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1 2009

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Comparative Studies on Tetrakis(mi0-1,3-benzothiazole-2-thiol-N,S)-dipalladium(II) with and with out Ethanol Solvent Molecule

Xiao X. L., Zhang K. J., Zhao P. S., Jian F. F.

Polish Journal of Chemistry

2009

Vol. 83, nr 11

1929-1936

The complex of dinuclear palladium(II), [Pd2(C7H4NS2)4]źC2H5OH, has been synthe - sized 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]źC2H5OH 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 PdźźźPd distance is 2.738(2) capital A, ring. Density functional theory (DFT) calculations of the structure, total energy and electronic configu - ration have been carried out for the compound [Pd2(C7H4NS2)4]źC2H5OH and the com - pound [Pd2(C7H4NS2)4]. The calculated results indicate that the presence of sol vent 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].