Experimental and DFT study on the compounds [PdCl2L2] (L =4-methylpyrazole, 4-iodopyrazole)

Theoretical molecular structures of the complexes [PdCl2(HmPz)2] (1) and [PdCl2(HIPz)2] (2) (HmPz = 4-methylpyrazole; HIPz = 4-iodopyrazole) were studied using B3LYP/DFT method. The new complex (2) and the complex (1) were synthesized and characterized by elemental analysis and IR spectroscopy. The calculated bond distances and angles showed that both compounds exhibited a square planar coordination environment around the palladium center. The theoretical IR spectra of Cs symmetry (electronic state 1A’) of the complexes agree well with the experimental data. A description of the molecular orbital (HOMO and LUMO) for compounds (1) and (2) was also given in this work.