Various unique coordination patterns of Hg and DFT calculations to determine the formation of a 3-D supramoleculer framework by covalent and noncovalent interactions

By combining a large jz-conjugated bidentate ligand L: 3,6-dipyrazole-N- ethylcarbazole with Hgl₂, an extraordinary supramolecular coordination polymer, [Hg₄L₂I₈]∞, has been prepared. The crystal structures of the ligand and its coordination polymer were determined by X-ray crystallography, which shows three varied coordination modes especially the rare asymmetric quadruply bridged trinuclear moieties in [Hg4L₂I₈]∞. Density functional theory (DFT) calculations (ADF) performed on model dimers show the roles of covalent and noncovalent interactions in establishing the three-dimensional architecture.