Molecular structures and vibrational frequencies for [PdX2(tdmPz)] (X = Cl−, SCN−): A DFT study

Theoretical molecular structures of the complexes [PdCl2(tdmPz)] (1) and [Pd(SCN)2(tdmPz)] (2) (tdmPz = 1-thiocarbamoyl-3,5-dimethylpyrazole) were investigated using B3LYP/DFT method. The new complexes were prepared and characterized by elemental analysis and IR spectroscopy. The calculated bond distances and angles indicated a square planar coordination polyhedron around the palladium center for (1) whereas complex (2) exhibited a slightly distortion in its square planar coordination environment. The theoretical infrared spectra of C1 symmetry (electronic state 1A) of the compounds are in agreement with the experimental data. The molecular orbital description HOMO and LUMO for compounds (1) and (2) were also described in this work.