文档介绍：安徽大学
硕士学位论文
三唑基咔唑衍生物及其配合物的设计、合成与性质研究
姓名:伊建慧
申请学位级别:硕士
专业:无机化学
指导教师:周虹屏;吴杰颖
2010-05
摘要
摘要
配合物因其丰富多样的拓扑结构,独特的光学、磁学、催化及生物性能,而
倍受人们关注。
我们将具有配位能力强、配位模式多样的杂环类三唑分子通过乌尔曼反应,
引入到平面性好、电子易离域的咔唑衍生物中,设计合成了具有良好光学性质的
三唑基咔唑衍生物,并将其与过渡金属盐自组装,得到一系列具有特殊结构的超
分子化合物。本文的主要研究内容如下:
1. 在调研文献的基础上,综述了三唑类配合物的研究进展,提出了本论文
的设计思想。
,即3, 6-二(1, 2, 4-三唑)-N-乙基咔唑
(L1)和3, 6-二(1, 2, 4-三唑)-N-己基咔唑(L2),通过核磁共振谱、红外光谱、质谱、
元素分析和单晶X-射线衍射确证了其结构。晶体结构分析表明L1 和L2均属于三
斜晶系,它们的分子堆积图表明相邻分子间存在氢键作用。
、L2与过渡金属盐进行自组装得到了一系列结构新颖的配合物,通
过红外光谱、元素分析和单晶X-射线衍射确证了其结构。晶体结构分析表明此系
列配合物具有新颖独特的结构,如双螺旋、“W”型等结构,且π-π堆积,M···X(M
为金属,X为卤素)和C-H···X等作用力,在超分子骨架中起到了十分重要的作用。
并对相似的双螺旋链,我们采用密度泛函理论(DFT)计算了阴离子与双螺旋链间
弱作用力的关系。
,结果表明它们都具有好
的热稳定性和光学性质,是潜在的光学材料。
关键词:咔唑,三唑,配合物,性质,晶体结构,密度泛函理论(DFT)

Ⅰ
Abstract
Abstract
pounds not only have diverse topologies but also unique
optical, ic, catalytic and biological properties, so they have attracted more
attention.
Carbazole derivatives with good optical properties were designed and
synthesized by Ullman reaction which connecting heterocyclic triazole molecule
which has various coordination modes to carbazole molecule which is flated and
delocalized . A series of special structures of pounds were
obtained by self-assembling of carbazole derivatives and transition metal. Main
research results obtained were concluded as follows:
1. The recent developments in the research for heterocyclic plexes
were reviewed and the idea of designing of this dissertation was put forward based on
related literatures.
2. Two pounds, 3, 6-bis(1, 2, 4-triazole-1-yl)- ethylcarbazole(L1) and 3,
6-bis(1, 2, 4-triazole-1-yl)-hexylcarbazole (L2) were synthesized. The structures were
characterized by 1HNMR, IR, MS, elemental analyses and single X-ray diffraction
analysis. Crystal structure analysis showed that the ligands L1 and L2 belong to the
triclinic system, the hydrogen bond play the key ro