In this article, interaction between lignin and ionic liquids is studied by AIM and IR methods. We optimized a series of possible configurations, found that the value of e was very small, so the characteristic of p in the interaction between lignin and ionic liquids was not obvious. That was to say, in the interaction between lignin and ionic liquids, hydrogen bond was in a leading role. We studied the strength of hydrogen bond via G(r), H(r), V(r) and . The results showed  that these hydrogen bonds were medium intensity.  This was because these hydrogen bonds had part of the nature of covalent bond. By calculating, we obtained the good linear correlation, the linear dependence of O-H���Cl was 0.992, the linear dependence of C-H���O was 0.996.  From the displacement analysis of IR, we could see that that the frequency of infrared displacement was associated with the energy of hydrogen bond , the greater the displacement, the larger energy of hydrogen bond was, vice could be. Meanwhile, the energy of O�H���Cl was larger than C�H���O. By means of comparing the interaction energy of ionic liquid and lignin, we could find that the negative ion of ionic liquid played a primary role in the interaction of ionic liquid and lignin, it was in line with the report in the literature that anion played a main role in the process of dissolving lignin, mainly hydrogen bond interaction among it. IR and AIM provided a new method for analysis of interaction.

Study of interaction between lignin and ionic liquids by AIM and IR

246th National Meeting (2013)

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