功能化离子液体中氢键的理论研究

In this work, the hydrogen bonds in the -SO3H functionalized acidic ionic liquid 1-(3-sulfonic acid) propyl-3-methylimidazolium hydrogen sulfate ([C3SO3Hmim]HSO4) were studied systematically at the B3LYP/6-311++G** level of DFT theory. It was found that the intramolecular hydrogen bond could overcome the steric hindrancereduce, reduce the energy of the cation and made it more stable. In the ion pairs, the intermolecular hydrogen bonds were the primary, and the intramolecular hydrogen bonds were weakened in varying degrees. Further tentative study on the atomic charge transfer by NBO analysis showed that the hydrogen bond interactions could make the net charge on the hydrogen bonded H atoms increase. Furthermore, the PES research on the rotation energy barrier of the functional group indicated that when the functional group -SO3H was hydrogen bonded, its action was restricted.