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

•Palladium(II) (1,2) and platinum(II) (3,4) long chain dithiocarbamate complexes were prepared.•X-ray analysis of 1 and 4 revealed the square planar coordination geometry around the metal centre.•Complex 4 revealed intermolecular anagostic C-H∙∙∙Pt interactions.•C-H∙∙∙Pt interactions were characterized using DFT, Hirshfeld surface analysis and AIM analysis.•Platinum complexes (3,4) show better anticancer activity than those of palladium complexes (1,2). 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 (S4) about the metal centre. Complex 4 revealed two intermolecular anagostic C-H∙∙∙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. [Display omitted]