| 氨三乙酸三脚架型配体的合成、结构表征及量子化学计算 |
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| 引用本文： | 高继红,杨天林. 氨三乙酸三脚架型配体的合成、结构表征及量子化学计算[J]. 光谱实验室, 2012, 29(1): 415-418 |
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| 作者姓名： | 高继红 杨天林 |
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| 作者单位： | 1. 宁夏大学学术期刊中心 750021
2. 宁夏大学能源化工重点实验室 750021 |
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| 基金项目： | 教育部科学基金资助项目，甘肃省有色金属化学与资源利用重点实验室开放课题基金资助项目 |
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| 摘 要： | 以氨三乙酸和芳香胺(2a-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.
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| 关 键 词： | 氨三乙酸 酰胺化合物 量子化学计算 |
Synthesis Characterization and Quantum Chemical Calculation of Nitrilotriacetic Acid with Tripodal Ligand |
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| GAO Ji-Hong , YANG Tian-Lin. Synthesis Characterization and Quantum Chemical Calculation of Nitrilotriacetic Acid with Tripodal Ligand[J]. Chinese Journal of Spectroscopy Laboratory, 2012, 29(1): 415-418 |
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| Authors: | GAO Ji-Hong YANG Tian-Lin |
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| Affiliation: | a (Academic Journal Center of Ningxia University,Yinchuan 750021,P.R.China) a(Key Laboratory of Energy Resources and Chemical Engineering of Ningxia University,Yinchuan 750021,P.R.China) |
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| Abstract: | 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. |
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| Keywords: | Nitrilotriacetic Acid Amide Compounds Quantum Chemical Calculation |
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