Synthesis, structures and properties of three mercury coordination polymers based on 5-methyltetrazolate ligand

Three new mercury coordination polymerswere successfully prepared and characterized. Complexes 1 and 2 are isomers resulted from different one dimensional (1D) mercury halides chains, and are 3D supramolecular structures. Complex 3 possesses a 2-fold interpenetrated diamondoid network with intersecting channels. TDDFT calculations reveal the mechanisms of the fluorescence emission and optical absorption spectra indicate 1-3 have wide optical band-gaps and can be probably used as wide optical band-gap semiconductor materials.244