Molecular Mechanism of Loading Sulfur Hexafluoride in gamma-Cyclodextrin Metal-Organic Framework
文献类型：期刊论文
| 作者 | Han, Liping1,2; Guo, Tao2; Guo, Zhen2; Wang, Caifen2; Zhang, Wei1,2; Shakya, Shailendra2,3; Ding, Huanyu2; Li, Haiyan2 ; Xu, Xu1; Ren, Yujie1
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
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| 出版日期 | 2018-05-24 |
| 卷号 | 122期号:20页码:5225-5233 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/acs.jpcb.8b01420 |
| 文献子类 | Article |
| 英文摘要 | gamma-Cyclodextrin metal-organic framework (gamma-CD-MOF) is a new type of highly porous carrier for potential loading of therapeutic or diagnostic gas like sulfur hexafluoride (SF6). Here, loading of SF6 into gamma-CD-MOF was investigated for its mechanism by molecular simulation and quantitative determination of SF6 using quantitative nuclear magnetic resonance (qNMR). For the SF6 loading, gamma-CD-MOF was first degassed to remove the air without thermal decomposition or loss of framework crystallinity, then placed in the copper tube, and sealed to adsorb SF6 under 1.2 MPa and 25 degrees C for 12 h. The qNMR was employed for the determination of SF6 loaded in gamma-CD-MOF using Span 80 as suspending agent and trifluoroacetic acid as internal standard. Then, the thermodynamic parameters had been estimated. Finally, molecular modeling combining with F-19 NMR spectra was conducted to reveal the status of SF6 molecules in gamma-CD-MOF. The results demonstrated that the content of SF6 loaded in gamma-CD-MOF was 2.67 +/- 0.46 wt %. After exposing to the environment of free SF6 at 0.1 MPa for 10 days, the relative content was 74.7%. It was confirmed that SF6 preferred to stay in the cavity of gamma-CD-MOF cubes rather than in the gamma-CD molecular pairs, which was a nonchemical adsorptive process. In conclusion, this research has established qNMR method and molecular simulation to demonstrate SF6 molecules in gamma-CD-MOF and its loading mechanism. |
| WOS关键词 | HIGH-PERFORMANCE ; CONTRAST AGENTS ; FREE-ENERGY ; ADSORPTION ; SIMULATION ; DOCKING ; GAS ; H-1-NMR ; BINDING ; SPECTROSCOPY |
| 资助项目 | National Science and Technology Major Projects for the Major New Drugs Innovation and Development[2017ZX09101001] ; Intergovernmental Key International Scientific and Technological Innovation Cooperation[2016YFE0125100] ; National Natural Science Foundation of China[81773645] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| 出版者 | AMER CHEMICAL SOC |
| WOS记录号 | WOS:000433403500011 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/279747]  |
| 专题 | 药物制剂研究中心 |
| 通讯作者 | Xu, Xu; Ren, Yujie; Zhang, Jiwen |
| 作者单位 | 1.Shanghai Inst Technol, Sch Chem & Environm Engn, Shanghai 201418, Peoples R China; 2.Chinese Acad Sci, Ctr Drug Delivery Syst, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China; 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Han, Liping,Guo, Tao,Guo, Zhen,et al. Molecular Mechanism of Loading Sulfur Hexafluoride in gamma-Cyclodextrin Metal-Organic Framework[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2018,122(20):5225-5233. |
| APA | Han, Liping.,Guo, Tao.,Guo, Zhen.,Wang, Caifen.,Zhang, Wei.,...&Zhang, Jiwen.(2018).Molecular Mechanism of Loading Sulfur Hexafluoride in gamma-Cyclodextrin Metal-Organic Framework.JOURNAL OF PHYSICAL CHEMISTRY B,122(20),5225-5233. |
| MLA | Han, Liping,et al."Molecular Mechanism of Loading Sulfur Hexafluoride in gamma-Cyclodextrin Metal-Organic Framework".JOURNAL OF PHYSICAL CHEMISTRY B 122.20(2018):5225-5233. |
入库方式： OAI收割
来源：上海药物研究所
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