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Theoretical molecular structures of the complexes [PdCl(2)(HmPz)(2)] (1) and [PdCl(2)(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 slightly distorted square planar coordination environment around the palladium center. The theoretical IR spectra of C(s) symmetry (electronic state 1A') of the complexes agree well with the experimental data.

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