Crystal Structure, Thermal Analysis and Theoretical Calculation of a One-dimensional Chain Complex [Zn(dafo)2(H2O)2](NO3)2

• 来源期刊: 中国化学（英文版）
• 年，卷（期）: 2004,（8）
• 页码范围: 837-840
• 页数: 4页
• 语种: 英文

摘要

A novel one-dimensional chain complex [Zn(dafo)2(H2O)2](NO3)2 was obtained when we tried synthesizing a mixed ligand supramolecular compound of Zinc(Ⅱ) with dafo and o-phthalic acid. Its structure was determined by single-crystal X-ray diffraction analysis. The crystal belongs to triclinic system, P-1 space group. The crystallographic data: a=0.6989(4) nm, b=0.8281(5) nm, c= 1.0231(5) nm, α=94.934(5)°, β=91.366(7)°, y= 99.820(7)°,V=0.5809(5) nm3, Z= 1, F(000)= 300, Mr= 589.78, Dc= 1.686 g/cm3, μ(Mo Kαt)= 1.130 mm-1, R1 =0.0521, Wr2 =0.1096. The analysis of the crystal structure indicates that the compound has a one-dimensional chain structure which is formed by hydrogen bonds. The constitutes of the title complex were proved by elemental analysis, IR spectra and thermal analysis. On the basis of the experimentation, the complex was calculated by DFT-B3LYP/LANL2DZ in Gaussian-98w also.