Synthesis and anticancer activity of Pd(II) and Pt(II) complexes of dodecyl based dithiocarbamate ligands: Insight into the C-H•••Pt interaction using X-ray structure, DFT, Hirshfeld surface and AIM analysis

Four new homoleptic complexes bis(N-dodecyl-N-benzyl)dithiocarbamato-S,S')M(II) (where M=palladium (1), platinum (3)) and bis(N-dodecyl-N-(2-hydroxybenzyl)dithiocarbamato-S,S')M(II) (where M=palladium (2), platinum (4)) were synthesized and characterized using elemental analysis, FTIR and NMR spectra. The crystal structures of 1 and 4 were solved by single crystal X-ray diffraction technique. Single crystal X-ray analysis of the two of the complexes (1 and 4) revealed the presence of a distorted square planar coordination geometry (S-4) about the metal centre. Complex 4 revealed two intermolecular anagostic C-H center dot center dot center dot Pt interactions which were characterized through a comprehensive set analysis using single crystal X-ray diffraction (experimental) and DFT, Hirshfeld surface analysis and AIM (theoretical) analysis. The electronic behavior, MEP surfaces, FMO and DOS studies of the complexes 1 and 4 were investigated employing DFT. A strong correlation has been found between both experimental and theoretical bond parameters. MTT assay was used to study the antitumor activities of 1-4 against MCF7 cancer cells. The results reveal that all complexes have fine anticancer activities.