| 高莎,兰文波,罗晶晶,聂长明.铀酰-Salophen与四氢吡咯之间氢键的量子化学研究[J].南华大学学报(自然科学版),2016,30(2):107~110.[GAO Sha,LAN Wen-bo,LUO Jing-jing,NIE Chang-ming.Quantum Chemistry Study of the Hydrogen Bonds Between theUranyl-Salophen and Tetrahydropyrrole[J].Journal of University of South China(Science and Technology),2016,30(2):107~110.] |
| 铀酰-Salophen与四氢吡咯之间氢键的量子化学研究 |
| Quantum Chemistry Study of the Hydrogen Bonds Between theUranyl-Salophen and Tetrahydropyrrole |
| 投稿时间：2015-11-21 |
| DOI： |
| 中文关键词: 密度泛函理论(DFT) 铀酰-Salophen 氢键 四氢吡咯 |
| 英文关键词:density functional theory(DFT) uranyl-salophen hydrogen bonds tetrahydropyrrole |
| 基金项目:国家自然科学基金资助项目(11275090)；湖南省教育厅科学研究基金资助项目(12A116)；湖南省自然科学基金资助项目(12JJ9006；2015JJ1012) |
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| 中文摘要: |
| 基于密度泛函理论(DFT)计算方法,对铀酰-Salophen与四氢吡咯及水分子之间形成的氢键进行了理论计算及分析.结果表明体系1和体系2中的氢键键长都小于0.228 nm,键角都在160°~178°之间,体系1中Salophen的O1与四氢吡咯上的H1之间的氢键相互作用能EHB=-10.658 kJ/mol,在体系2中铀酰的O3与四氢吡咯上的H3及O1与H1之间的氢键相互作用能分别为EHB=-7.989 kJ/mol、EHB=-11.114 kJ/mol,铀酰-Salophen中的C-O和U=O均可与四氢吡咯形成氢键,且C-O…H-N稳定性大于U=O…H-N. |
| 英文摘要: |
| Based on density functional theory (DFT) calculation,the hydrogen bonds formed between uranyl-salophen and tetrahydropyrrole,including water molecules,were investigated theoretically.The results showed that the hydrogen bond lengths were less than 0.228 nm,bond angles were 160°~178° in system 1 and system 2,and the hydrogen bond energy (O1 … H1-N3) EHB was -10.658 kJ/mol in the system 1.In system 2,hydrogen bond energy between the O3 and the H3,H1 and O1 were -7.989 kJ/mol,-11.114 kJ/mol,respectively.These results thus threw light on the properties of both C-O and U=O bonds in uranyl-salophen forming hydrogen bonds and the stability of the hydrogen bonding of C-O … H-N was better than for U=O … H-N. |
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