氨三乙酸三脚架型配体的合成、结构表征及量子化学计算

Synthesis Characterization and Quantum Chemical Calculation of Nitrilotriacetic Acid with Tripodal Ligand

以氨三乙酸和芳香胺（2n-2c）为原料.在N,N＇-二环己基碳二亚胺（DCC）,4-二甲基吡啶（DMAP）/1-羟基苯并三唑（HOBt）作用下合成了3个结构新颖的三脚架型配体（3a-3c）,用IR,~1H NMR及元素分析方法对配体进行了表征,并采用量子化学理论.在密度泛函理论（DFT）-B3LYP/6-31G（d）水平下优化了配体的空间构型,计算了其结构参数。为稀土配合物的合成研究提供参考。

Three new tripodal ligand（3a—3c） were synthesized by nitrilotriacetic acid and aromatic amine（2a—2c） as starting materials in presence of DCC,HOBt/DMAP.The ligand were characterized by IR,~1H NMR and elemental analysis.According to quantum chemistry theory,the steric conformation of ligand（3a—3c） were optimized,and structural paramaters were also calculated at DFT-B3LYP/6-31G basis.The method provides the theoretic evidence for the synthesis of rare earth ligand.