Luminescent coordination polymers of 2,2’-bipyrimidine and mercury(II) salts: a structural and computational study

We report here the synthesis and structural, thermal and vibrational characterization of five complexes of the 2,20-bipyrimidine ligand (bpym) with HgX2, X = Cl, Br, I, CN, SCN, with the aim of investigating the factors that could influence the supramolecular chemistry of mercury(II). The combination of the 2,20- bpym ligand, a bidentate molecule and bridging anions together with a d10 metal like mercury(II) has given different polymeric structures with 1D and 3D dimensionalities. A computational modelling, compared to statistical analysis of the reported structures, has allowed the rationalisation of the differing contributions of the bpym, halide and pseudohalide ligands to the supramolecular architecture. The solid state photoluminescent properties of the complexes have been investigated and an interpretation based on computational models has been proposed.