Preparation, X-ray structure, spectral analysis, DFT calculation and thermal study on palladium(II) coordination compound with Schiff base derived from S-allyldithiocarbazate

A new palladium(II) complex of PdLCl (HL: S-allyl-3-(2-pyridyl-methylene)dithiocarbazate) has been synthesized and characterized by elemental analysis, IR, EI-MS, UV-Vis, H-1 NMR, C-13 NMR, TGA and SCXRD analysis. IR spectra reveled that the ligand was coordinated to the palladium ion in a tridentate thiolic form manner with NNS donor sites. The molar conductance data revealed that the complex was non-electrolytes. The complex shows square planar geometries around palladium. The dithiocarbazate coordinates as a uninegatively tridentate NNS ligand chelating via the pyridine and azomethine nitrogen atoms and the thiolate sulfur atoms. DFT and TD-DFT calculations on the complex were also carried out by the B3LYP/6-311++ G(d,p) level of theory. The results were used to molecular orbital diagram, HOMO-LUMO, NBO, spin-allowed singlet-singlet electronic transitions studies (TD-DFT). (C) 2016 Elsevier B.V. All rights reserved.