| 树状分子聚酰胺胺(PAMAM)的量子化学研究 |
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| 引用本文： | 胡姣姣,李海琴,周朝昕,杨祥,陈婷,房晓燕.树状分子聚酰胺胺(PAMAM)的量子化学研究[J].计算机与应用化学,2009,26(6). |
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| 作者姓名： | 胡姣姣 李海琴 周朝昕 杨祥 陈婷 房晓燕 |
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| 作者单位： | 1. 中国地质大学材料科学与化学工程学院,湖北,武汉,430074
2. 大冯初级中学,江苏,姜堰,225500 |
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| 摘 要： | 采用传统的Hartree-Fock(HF)从头算和密度泛函B3LYP方法,选择不同的基组水平(3-21G,6-31G*)对以乙二胺为核的1.0代PAMAM分子进行全几何优化,并对结果进行比较,同时与实验值进行对照.结果表明,B3LYP/6-31G*方法得到的结果更可靠.B3LYP/6.31G*计算结果表明,1.0代PAMAM分子构象不完全对称,4个支链基本在一个平面上,伯胺,仲胺和叔胺上的N原子所带负电荷数逐渐减少,HOMO轨道主要集中在核上,核极易发挥供电子作用.
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| 关 键 词： | 从头算 密度泛函 全几何优化 |
Quantum chemistry study of the PAMAM dendrimer |
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| Hu Jiaojiao,Li Haiqin,Zhou Zhaoxin,Yang Xiang,Chen Ting,Fang Xiaoyan.Quantum chemistry study of the PAMAM dendrimer[J].Computers and Applied Chemistry,2009,26(6). |
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| Authors: | Hu Jiaojiao Li Haiqin Zhou Zhaoxin Yang Xiang Chen Ting Fang Xiaoyan |
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| Affiliation: | 1.Faculty of Materials Science and Chemical Engineering;China University of Geosciences;Wuhan;430074;Hubei;China;2.Dafeng Primary High School;Jiangyan;225500;Jiangsu;China |
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| Abstract: | The molecular structure of EDA-cored 1.0G polyamidoamine(PAMAM) was fully geometrical optimized using the density functional theory(DFT) B3LYP method,as well as Hartree-Fock method at both 3-21G and 6-31G~* level.The results obtained at various levels were discussed and compared with each other and with the available experimental datas.It was shown that the calculations performed at B3LYP/6-31G~* level could produce more reliable results.The results derived at B3LYP/6-31G~* level were studied.The steady con... |
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| Keywords: | PAMAM Hartree-Fock density funetional theory fully geometrical optimized PAMAM |
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