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| Quantum Chemical Calculation on the Structures and Electronic Properties of Phosphonate Ester as Rare Earth Extractants | |
| 引用本文： | Zhang Shaowen,Shen Jianyun. Quantum Chemical Calculation on the Structures and Electronic Properties of Phosphonate Ester as Rare Earth Extractants[J]. 中国稀土学报(英文版), 1998, 16(2): 81-84 |
| 作者姓名： | Zhang Shaowen Shen Jianyun |
| 作者单位： | General Research Institute for Non ferrous Metals，Beijing 100088，China |
| 基金项目： | National Laboratory of Theoretical and Computational Chemistry of Jilin University，， |
| 摘 要： | ＱｕａｎｔｕｍＣｈｅｍｉｃａｌＣａｌｃｕｌａｔｉｏｎｏｎｔｈｅＳｔｒｕｃｔｕｒｅｓａｎｄＥｌｅｃｔｒｏｎｉｃＰｒｏｐｅｒｔｉｅｓｏｆＰｈｏｓｐｈｏｎａｔｅＥｓｔｅｒａｓＲａｒｅＥａｒｔｈＥｘｔｒａｃｔａｎｔｓＺｈａｎｇＳｈａｏｗｅｎ（张绍文），Ｓｈ... |
| 关 键 词： | Rare earths Quantum chemical method Rare earth extractant |
Quantum Chemical Calculation on the Structures and Electronic Properties of Phosphonate Ester as Rare Earth Extractants |
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| Sun Jun,Wang Dianzuo. Quantum Chemical Calculation on the Structures and Electronic Properties of Phosphonate Ester as Rare Earth Extractants[J]. Journal of Rare Earths, 1998, 16(2): 81-84 | |
| Authors: | Sun Jun Wang Dianzuo |
| Abstract: | Molecular mechanics, molecular dynamics and semi empirical quantum chemical method have been used to study the geometric and electronic structures of six phosphonate ester as rare earth extractants. The results show that the phosphorus atom exhibits sp 3 hybridization. The structures of the extractants are determined by the repulsion of the hydrocarbon groups. In the extractants that have two 2 ethyl hexyl groups, one 2 ethyl hexyl extends straight, and the other extends twistily. When the number of oxygen atom decreases, the negative charge of the phosphoryl oxygen atom increases, but the negative charge of oxygen atom and the positive charge of hydrogen of the hydroxyl group decreases, and the energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital(LUMO) increase. The energies of the occupied frontier orbitals are close to each other. |
| Keywords: | Rare earths Quantum chemical method Rare earth extractant Phosphonate ester Electronic properties Geometric structure |
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