摘要
采用量子化学密度泛函理论,在B3LYP/6-311+G水平上,对吡啶离子液体阳离子[BuPy]+及其水合物(水分子数为1～6)的分子模型进行结构优化和频率分析,得到各种水合物的热力学性质,由此计算水合过程的标准反应焓变和吉布斯自由能变,从分子水平上研究吡啶类离子液体与水分子的相互作用.结果表明,离子液体阳离子极性头与水分子以氢键形式构成水合层,该类氢键属于中强氢键;其水合过程是一个自发的放热过程,并且随着水分子数的增加水合物的稳定性也逐渐增强.
For cation of pyridine ionic liquids and their hydrated complexes（amount of water molecule is from 0 to 6）,their geometry configurations were optimized by means of density functional theory B3LYP/6-311＋G.The thermodynamic properties were obtained via vibration analyses for all optimal geometries.The changes of the standard enthalpy and Gibbs free energy were calculated by their thermodynamic properties.The interaction between cation of pyridine ionic liquid and water molecule was studied from the molecular level on gas-liquid interface.The results show that the stronger hydrogen bonds may form between water molecule and the polar heads.The hydrated process was considered as a spontaneous exothermic reaction,and the stability is gradual to strengthen with the increase of water molecular.
出处
《分子科学学报》
CAS
CSCD
北大核心
2013年第4期329-332,共4页
Journal of Molecular Science
关键词
吡啶
离子液体
密度泛函理论
界面吸附
pyridine
ionic liquid
density functional theory（DFT）
interface adsorption
