Synthesis, structure and properties of a multifunctional inorganic–organic hybrid mercury(II) coordination polymer: [Hg2Cl2(mtz)2(H2O)

Abstract

A new mercury coordination polymer was successfully prepared from HgCl2 and 5-methyltetrazole (Hmtz) and characterized by elemental analysis, thermal analysis, luminescence, theoretical calculation, powder X-ray diffraction and single-crystal X-ray diffraction. Complex 1 is a three-dimensional (3D) hybrid framework constructed from 1D double mercury halide chains and mtz−, and it has an unprecedented ‘AFUQOH’ topological network. Time-dependent density functional theory (TDDFT) calculations reveal that the mechanisms of the fluorescence emission of 1 are dominantly resulted from the metal-to-ligand charge transfer (MLCT) and ligand-to-metal charge transfer (MLCT). Impressively, acentric complex 1 displays not only second harmonic generation (SHG) response but also ferroelectric behaviors.