Cd(II) and Pd(II) Mixed Ligand Complexes of Dithiocarbamate and Tertiary Phosphine Ligands-Spectroscopic, Anti-Microbial, and Computational Studies.

Mixed ligand complexes of Pd(II) and Cd(II) with N -picolyl-amine dithiocarbamate (PAC-dtc) as primary ligand and tertiary phosphine ligand as secondary ligands have been synthesized and characterized via elemental analysis, molar conductance, NMR ( 1 H and 31 P), and IR techniques. The PAC-dtc ligand displayed in a monodentate fashion via sulfur atom whereas diphosphine ligands coordinated as a bidentate mode to afford a square planner around the Pd(II) ion or tetrahedral around the Cd(II) ion. Except for complexes [Cd(PAC-dtc) 2 (dppe)] and [Cd(PAC-dtc) 2 (PPh 3 ) 2 ], the prepared complexes showed significant antimicrobial activity when evaluated against Staphylococcus aureus, Pseudomonas aeruginosa, Candida albicans and Aspergillus niger. Moreover, DFT calculations were performed to investigate three complexes {[Pd(PAC-dtc) 2 (dppe)](1), [Cd(PAC-dtc) 2 (dppe)](2), [Cd(PAC-dtc) 2 (PPh 3 ) 2 ](7)}, and their quantum parameters were evaluated using the Gaussian 09 program at the B3LYP/Lanl2dz theoretical level. The optimized structures of the three complexes were square planar and tetrahedral geometry. The calculated bond lengths and bond angles showed a slightly distorted tetrahedral geometry for [Cd(PAC-dtc) 2 (dppe)](2) compared to [Cd(PAC-dtc) 2 (PPh 3 ) 2 ](7) due to the ring constrain in the dppe ligand. Moreover, the [Pd(PAC-dtc) 2 (dppe)](1) complex showed higher stability compared to Cd(2) and Cd(7) complexes which can be attributed to the higher back-donation of Pd(1) complex.