化学学报 ›› 2004, Vol. 62 ›› Issue (22): 2259-2264. 上一篇    下一篇

研究论文

4,5-二氮芴-9-酮Cu(Ⅱ),Zn(Ⅱ)配合物的合成、晶体结构、热分析及理论计算

张荣兰, 胡娟, 赵建社, 何水样, 刘建宁, 史启祯   

  1. 西北大学化学系, 陕西省物理无机化学重点实验室, 西安, 710069
  • 收稿日期:2004-03-01 修回日期:2004-07-24 出版日期:2004-11-28 发布日期:2014-02-17
  • 通讯作者: 赵建社,E-mail:jszhao@nwu.edu.cn E-mail:jszhao@nwu.edu.cn
  • 基金资助:
    国家自然科学基金(No.20371039)、国家重点基础研究发展计划(973计划)(No.2003CB214606)、陕西省教育厅省级重点实验室科研与建设计划(No.03JS006)、陕西省教育厅专项基金(No.04JK143)资助项目.

Synthesis, Crystal Structure, Thermal Analysis and Theoretical Computation of Cu(Ⅱ) and Zn(Ⅱ) Complexes with 4,5-Diazafluorene-9-one

ZHANG Rong-Lan, HU Juan, ZHAO Jian-She, HE Shui-Yang, LIU Jian-Ning, SHI Qi-Zhen   

  1. Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Department of Chemistry, Northwest University, Xi'an 710069
  • Received:2004-03-01 Revised:2004-07-24 Online:2004-11-28 Published:2014-02-17

合成了4,5-二氮芴-9-酮(dafo)的Cu(Ⅱ), Zn(Ⅱ)配合物[Cu(dafo)2(H2O)2] (NO3)2和[Zn(dafo)2 (H2O)2] (NO3)2,通过单晶X射线衍射法确定了它们的结构.晶体结构分析表明,配合物分子中Cu(Ⅱ), Zn(Ⅱ)分别和来自两配体的四个氮原子及两个水分子中的氧原子配位,处于六配位的配位环境中,两配体基本处于同一平面,两水分子垂直于两配体所在平面,Cu(Ⅱ)处于畸变八面体中心,Zn(Ⅱ) 处于正常八面体中心,对两种配合物进行了元素分析、红外和热分析表征,在实验的基础上,采用Gaussian-98w中的DFT-B3LYP/LANL2DZ对两种配合物进行了全几何优化以及后续计算.

关键词: 4,5-二氮芴-9-酮, Cu(Ⅱ)配合物, Zn(Ⅱ)配合物, 晶体结构, 理论计算

Two novel complexes [Cu(dafo)2(H2O)2] (NO3)2 and [Zn(dafo)2(H2O) 2] (NO3)2 were synthesized. Their structures were determined by single crystal X-ray diffraction analysis. The crystal structure data indicate that the Cu(Ⅱ) and Zn(Ⅱ) ions are coordinated with the four nitrogen atoms from the two ligands (dafo) and two oxygen atoms from the two water molecules, respectively. The two ligands (dafo), Cu(Ⅱ) and Zn(Ⅱ) ions are in the same plane, the two water molecules are vertical to the plane, the Cu(Ⅱ) ion is at the center of the malformed octahedron, and Zn(Ⅱ) ion is at the center of the normal octahedron. The constitutes of the two complexes were proved by elemental analysis, IR spectra and thermal analysis. On the basis of the experimentation, the two complexes were computed by DFT-B3LYP/LANL2DZ in Gaussian-98w.

Key words: 4,5-diazafluorene-9-one, copper(Ⅱ)complex, zinc(Ⅱ)complex, crystal structure, theoretical computation