Synthesis, Structure, Photoluminescence, and Theoretical ­Calculation of an rtl-type Zinc(II) Compound with Linear Trinuclear [Zn3(COO)42-H2O)2] Subunits



The zinc(II) coordination polymer [Zn3(BPT)22-H2O)2(H2O)2]n·n(DMA) (1) (H3BPT = biphenyl-3,4′,5-tricarboxylic acid, DMA = N,N′-dimethylactamide) was obtained by the solvothermal reaction of H3BPT with Zn(NO3)2 in DMA/H2O mixed solvent. Single crystal X-ray analysis reveals that compound 1 has a complicated 3D framework containing linear trinuclear [Zn3(COO)42-H2O)2] clusters as building subunits, which can be simplified into a (3,6)-connected rtl topological network with the Schläfli symbol {4.62}2{42.610.83}. The calculated results of total and partial density of states (DOS) indicate that the luminescence of 1 mainly originates from intraligand charge transfer.