咪唑类离子液体与酪氨酸相互作用及机理的密度泛函理论研究

吴智伟, 丁伟璐, 张雅琴, 王艳磊, 何宏艳

Interaction and Mechanism between Imidazolium Ionic Liquids and the Zwitterionic Amino Acid Tyr: a DFT Study

Zhiwei Wu, Weilu Ding, Yaqin Zhang, Yanlei Wang, Hongyan He

Table 1 The charge distribution of critical H atom on the imidazole ring in each cation by natural population analysis.

R-H C4-3mim C4-2mim C12-3mim C12-2mim -C2-H 0.271 N/A 0.271 N/A -N3-H N/A 0.478 N/A 0.478 -C4-H 0.267 0.267 0.266 0.267 -C5-H 0.267 0.266 0.267 0.266 -CH3-H1 0.230 0.258 0.230 0.257 -CH3-H2 0.232 0.260 0.232 0.259 -CH3-H3 0.235 0.257 0.235 0.257