Send to

Choose Destination
See comment in PubMed Commons below
J Phys Chem A. 2006 Aug 10;110(31):9775-82.

Hydrogen bonds in imidazolium ionic liquids.

Author information

Research Laboratory of Green Chemistry & Technology, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080, P. R. China.


It is critically important to understand the structural properties of ionic liquids. In this work, the structures of cations, anions, and cation-anion ion-pairs of 1,3-dialkylimidazolium based ionic liquids were optimized systematically at the B3LYP/6-31+G level of DFT theory, and their most stable geometries were obtained. It was found that there exist only one-hydrogen-bonded ion-pairs in single-atomic anion ionic liquids such as [emim]Cl and [emim]Br, while one- and two-hydrogen-bonded ion-pairs in multiple atomic anion ionic liquids such as [emim]BF(4) and [emim]PF(6) exist. Further studies showed that the cations and anions connect each other to form a hydrogen-bonded network in 1,3-dialkylimidazolium halides, which has been proven by experimental measurement. Furthermore, the correlation of melting points and the interaction energies was discussed for both the single atomic anion and multiple atomic anion ionic liquids.

PubMed Commons home

PubMed Commons


    Supplemental Content

    Full text links

    Icon for American Chemical Society
    Loading ...
    Support Center