Crystal Structures and Theoretical Calculation of Zn(Ⅱ) and Cu(Ⅱ) Supramolecular Complexes Based on Macrocyclic Triamine Ligand 1 ,4,7-Triazacyclodecane (tacd)

摘要

Two supramolecular complexes [Zn(tacd)2](C6H8O4)·6H2O (1) and [Cu(tacd)2]Cl2·4H2O (2) were synthesized and characterized by elemental analysis, IR spectra, TGA and single-crystal X-ray diffraction analysis. The crystal structure showed that the metal ions in complexes 1 and 2 had similar coordination circumstance. But for the complex 2, it formed a novel two-dimensional supramolecular network with 12-membered rings and four-membered rings via hydrogen bond interaction. The thermal gravimetric analyses indicated that the two complexes had similar steps of weight-loss. On the basis of experiment, the two complexes were calculated by DFT-B3LYP/6-31G(d) in Gaussian 03. The results of calculation are in good agreement with the experiment.