科创中国

Hydrogen bonds in imidazolium ionic liquids

• 摘要：

  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]BF₄ 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.

• 作者：

  Kun Dong;锁江 张;Daxi Wang;Xiaoqian Yao

• 刊名：

  Journal of Physical Chemistry A

• 在线出版时间：

  2006-8-10