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  

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

作　　者：张荣兰[1] 胡娟[1] 赵建社[1] 何水样[1] 刘建宁[1] 史启祯[1] 

机构地区：[1]西北大学化学系

出　　处：《化学学报》2004年第22期2259-2264,共6页Acta Chimica Sinica

基　　金：国家自然科学基金 (No .2 0 371 0 39);国家重点基础研究发展计划 (973计划 ) (No.2 0 0 3CB2 1 4 60 6);陕西省教育厅省级重点实验室科研与建设计划(No.0 3JS0 0 6);陕西省教育厅专项基金 (No.0 4JK1 4 3)资助项目

摘　　要：合成了 4,5 二氮芴 9 酮 (dafo)的Cu(II) ,Zn(II)配合物 [Cu(dafo) 2 (H2 O) 2 ] (NO3 ) 2 和 [Zn(dafo) 2 (H2 O) 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DFTTwo novel complexes [Cu(dafo) 2(H 2O) 2](NO 3) 2 and [Zn(dafo) 2(H 2O) 2](NO 3) 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.

关 键 词：4 5—二氮芴—9—酮 铜配合物 锌配合物 合成 晶体结构 热分析 全几何优化 理论计算 

分 类 号：O641.4[理学—物理化学]