Optimum complexation of uranyl with amidoxime in aqueous solution under different pH levels: density functional theory calculations
文献类型：期刊论文
| 作者 | Guo, XJ; Wang, YX; Li, C; Huai, P; Wu, GZ |
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2015 |
| 卷号 | 113期号:11页码:1327—1336 |
| 关键词 | SEA-WATER POLYMERIC ADSORBENT PARAMETER SETS PACKED-BED URANIUM SEAWATER ADSORPTION PSEUDOPOTENTIALS EXTRACTION RECOVERY |
| 英文摘要 | This study aims to understand the complexation of uranyl with amidoxime in aqueous solution under different pH levels using density functional theory calculations. The geometries, relative stabilities of complexes, and changes in Gibbs free energies for different complexing reactions were investigated. Amidoximate ions were gradually added to the equatorial plane of uranyl to understand the complexation process. We modelled the effect of pH by varying the number of OH- and H2O ligands accompanying amidoximate ions in the equatorial plane of uranyl. The LATIN SMALL LETTER ENG(2) binding motif was the most favourable form, regardless of the uranyl/amidoximate ratio and the pH level. Compared with low and high pH, neutral pH condition was more beneficial to the complexation of uranyl with amidoxime. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2015-12-24 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/24521]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | Guo, XJ,Wang, YX,Li, C,et al. Optimum complexation of uranyl with amidoxime in aqueous solution under different pH levels: density functional theory calculations[J]. MOLECULAR PHYSICS,2015,113(11):1327—1336. |
| APA | Guo, XJ,Wang, YX,Li, C,Huai, P,&Wu, GZ.(2015).Optimum complexation of uranyl with amidoxime in aqueous solution under different pH levels: density functional theory calculations.MOLECULAR PHYSICS,113(11),1327—1336. |
| MLA | Guo, XJ,et al."Optimum complexation of uranyl with amidoxime in aqueous solution under different pH levels: density functional theory calculations".MOLECULAR PHYSICS 113.11(2015):1327—1336. |
入库方式： OAI收割
来源：上海应用物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。