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

Fig 2 The electrostatic potential of anion, Tyr and cations (a) and the electrostatic potential distributions of cations (b). The van der Waals ESP of each species are mapped under 0.001 a.u. electron density equivalent surface and the unit of the ESP label in Fig. 2a is kJ·mol-1. The positive electrostatic potential is colored by blue, and the negative electrostatic potential is colored by red, while the green represents the neutral electrostatic potential area. Color online.