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Density Functional Theory Study of the Ionic Liquid [emim]OH and Complexes [emim]OH(H2O) n  (n=1,2)

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Abstract

In this work, the structure of the ionic liquid [emim]OH and the influence of water molecules on this ionic liquid were studied by the DFT theory at the B3LYP/6-311++G** level. The calculation results indicate that [emim]OH cannot exist in the form of ion pairs, rather it is inclined to exist the form of water and imidazole carbene. Further studies showed that water mainly influences the anion: it can disperse the negative charge of the O atom of the OH− anion and form hydroxyl–water clusters with the anion. When there are two water molecules in the ionic liquid, the system is most likely to exist in the form of ion-pairs that are composed of hydroxyl–water clusters and cations. Configurations formed near the C2-H fragment of imidazole were favored, and hydrogen bonding interaction plays an important role in the ionic liquid system.

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  1. School of Chemical and Material Engineering, Jiangnan University, Wuxi, Jiangsu, 214122, People’s Republic of China

    Zhixiang Song, Haijun Wang & Lijuan Xing

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  1. Zhixiang Song
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  2. Haijun Wang
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Song, Z., Wang, H. & Xing, L. Density Functional Theory Study of the Ionic Liquid [emim]OH and Complexes [emim]OH(H2O) n  (n=1,2). J Solution Chem 38, 1139–1154 (2009). https://doi.org/10.1007/s10953-009-9435-y

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