Molecular characterization, DFT and TD-DFT calculations of morpholinium tetra chloropalladate (II)

The paper presents a combined experimental and computational study of new compound morpholiniumtetrachloropalladate(II) (MTCP) which has been synthesized and characterized by FT-IR, UV-Vis and single crystal X-ray diffraction studies. The solid phase FT-lR spectra of the complex salt have been recorded in the regions 4000-400 cm(-1). Density functional (DFT and TD-DFT) calculations have been carried out for this complex by using DFT/LANL2DZ functional with the basis set of SDD for Palladium and 6-311G+(d,p) for C, N, H, O and CI atoms. The calculated results show that the predicted geometry can well reproduce the structural parameters. The complex formed by a discrete PdCl42- anion and one protonated C4H10NO+ cation and the Pd (II) ion is located on an inversion center and is coordinated by four chlorine in a square planar geometry. (C) 2017 Elsevier B.V. All rights reserved.