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Relationship Study of Molecular Structure and Hydrogen Bonding about Ionic Liquids [Dmim][BF4]
温声平;文宠伟;常勇慧;陈兰晴;
摘要(Abstract):
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(KeyWords): 离子液体;黏度;构效关系
基金项目(Foundation): 国家自然科学基金(21266007/B060902);; 海南师范大学实验室开放项目(kfsy11008)
作者(Author): 温声平;文宠伟;常勇慧;陈兰晴;
Email:
DOI: 10.13989/j.cnki.0517-6611.2012.34.020
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