| 离子液体2-甲基咪唑四氟硼酸盐分子结构与氢键关系的研究 |
| |
| 引用本文： | 温声平,文宠伟,常勇慧,陈兰晴.离子液体2-甲基咪唑四氟硼酸盐分子结构与氢键关系的研究[J].安徽农业科学,2012,40(34):16513-16514. |
| |
| 作者姓名： | 温声平 文宠伟 常勇慧 陈兰晴 |
| |
| 作者单位： | 海南师范大学化学与化工学院,“省部共建-热带药用植物化学”教育部重点实验室,海南海口 571158 |
| |
| 基金项目： | 国家自然科学基金，海南师范大学实验室开放项目 |
| |
| 摘 要： | 离子液体作为一种新型绿色溶剂,已引起广泛关注。采用密度泛函理论,在B3LYP/6-311++G(d,p)水平下,计算2-甲基咪唑与四氟硼酸结合能为-1 100.09 kJ/mol,并且采用NBO理论与AIM研究其结构与分子内氢键作用。
|
| 关 键 词： | 离子液体 黏度 构效关系 |
Relationship Study of Molecular Structure and Hydrogen Bonding about Ionic Liquids [Dmim] [BF4] |
| |
| Institution: | WEN Sheng-ping et al(Key Laboratory of Tropical Medicinal Plant Chemistry of Ministry of Education,Chemistry and Chemical Engineering of Hainan Normal University,Haikou,Hainan 571158) |
| |
| Abstract: | Ionic liquid,as a green solvent,has caused widespread concern.The intermolecular interaction of DMIM]BF4]was investigated by B3LYP /6-311 + + G(d,p) basis set.The corrected intermolecular interaction energies of the Dmim]BF4] were-1 100.09 kJ / mol.Natural bonding orbital analysis and AIM were performed to study the structure and intramolecular hydrogen bonds. |
| |
| Keywords: | Ionic liquids Viscosity Quantitative structure-property relationship |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
|
