TY - DATA T1 - Crystal structure of K[PtCl3(caffeine)] and its interactions with important nitrogen-donor ligands PY - 2016/02/22 AU - Snežana Jovanović AU - Ralph Puchta AU - Olivera Klisurić AU - Živadin D. Bugarčić UR - https://tandf.figshare.com/articles/journal_contribution/Crystal_structure_of_K_PtCl_sub_3_sub_caffeine_and_its_interactions_with_important_nitrogen_donor_ligands/2575066 DO - 10.6084/m9.figshare.2575066 L4 - https://ndownloader.figshare.com/files/4218493 KW - Crystal structure KW - Pt(II) complex KW - caffeine KW - substitution N2 - The crystal structure of K[PtCl3(caffeine)] was determined. The coordination geometry around platinum is square-planar formed by N9 of the caffeine ligand and three Cl− ions. The bond lengths and angles of K[PtCl3(caffeine)] were compared with those reported for [PtCl3(caffeine)]− and K[PtCl3(theobromine)]. At the level of the statistical significance of the data we have compared, no differences in the bond distances and angles for any of these compounds were noticed. Weak interactions between K+ and Cl− are responsible for the formation of 1-D polymeric chains in the crystal structure of the complex. The interactions of K[PtCl3(caffeine)] with inosine (Ino) and guanosine-5′-monophosphate (5′-GMP) were studied by 1H NMR spectroscopy at 295 K in D2O in a molar ratio of 1 : 1. The results indicate formation of the reaction product [PtCl3(Nu)] (Nu=Ino or 5′-GMP) with the release of caffeine from the coordination sphere of the starting complex. The higher stability of the bond between the Pt(II) ion and Ino or 5′-GMP compared to the stability of the platinum–caffeine bond is confirmed by density functional theory calculations (B3LYP/LANL2DZp) using as models 9-methylhypoxanthine and 9-methylguanine. ER -