一种室温离子液体与水相互作用的密度泛函理论研究  

Density functional theory study of interaction between a room temperature ionic liquid and water molecules

作　　者：苏现想[1] 刘成虎[1] 吴振[1] 

机构地区：[1]昆明理工大学冶金与能源工程学院,云南昆明650093

出　　处：《化学研究》2012年第2期26-30,34,共6页Chemical Research

摘　　要：采用量子化学计算中的密度泛函理论(DFT),在B3LYP/6-31+G(d,p)计算水平上研究了离子液体1-乙基-3-甲基咪唑四氟硼酸盐([Emim]BF4)及其与水分子形成的复合物的稳定构型和相互作用能;经振动频率分析得到了[Emim]BF4及其与水的复合物的红外光谱.计算结果表明,相对于水分子与阳离子的作用而言,水分子与阴离子的作用对离子液体结构的影响更大.与此同时,实验测得的[Emim]BF4的红外光谱与计算结果吻合.The stable geometries of room temperature ionic liquid 1-ethyl-3-methyl-imidazole tetrafluoroborate {BF4}and its composite with water {BF4-H2O} as well as the interaction energies between BF4 and H2O were investigated by density functional theory（DFT） at the B3LYP/6-31＋G（d,p） level.The infrared（IR） spectra for the most stable BF4 and its complex with H2O were obtained through analyzing the vibrational frequency.The computed results indicate that the interaction between water and anion has more obvious influence on the structure of the ionic liquid than the interaction between water with cation.In the meantime,the experimentally measured IR spectrum of BF4 ionic liquid well conforms to the computed one.

关 键 词：1-乙基-3-甲基咪唑四氟硼酸盐 离子液体 水 相互作用 密度泛函理论 

分 类 号：O641[理学—物理化学]