Density Functional Theory Study of the Ionic Liquid [emim]OH and Complexes [emim]OH(H2O) n (n=1,2)
作者： Zhixiang Song , Haijun Wang , Lijuan Xing
DOI: 10.1007/S10953-009-9435-Y
关键词:
摘要: In this work, the structure of ionic liquid [emim]OH and influence water molecules on were studied by DFT theory at B3LYP/6-311++G** level. The calculation results indicate that cannot exist in form ion pairs, rather it is inclined to imidazole carbene. Further studies showed mainly influences anion: can disperse negative charge O atom OH− anion hydroxyl–water clusters with anion. When there are two liquid, system most likely ion-pairs composed cations. Configurations formed near C2-H fragment favored, hydrogen bonding interaction plays an important role system.
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