Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7842012 | Journal of Molecular Liquids | 2018 | 6 Pages |
Abstract
Based on the density functional theory and time-dependent density functional theory, we have investigated the zwitterionic structure of the excited 4-([2,2â²-bipyridine]-4-yl) phenol (bpy-phenol) photoacid molecules. The zwitterion can be formed stepwisely via a proton-coupled electron transfer (PCET) reaction in a H-bonded bpy-phenolâ¦Fâ complex and an intermolecular excited state proton transfer (ESPT) reaction between HF molecules and excited deprotonated anions of bpy-phenol. Supported by the results of Hirshfeld population analysis and electrostatic potential, a basic site was generated in the bpy residue due to the PCET process. With a proper Fâ ions concentration, the ESPT reaction can be occurred with little barrier between the HF molecules and the bpy-phenol anions, leading to the generation of zwitterions. Moreover, the zwitterion fluoresces at 550â¯nm, which is longer than that of bpy-phenol anions at 490â¯nm. Our finding not only discovers the zwitterionic process of photoacid molecules, but also pioneers a frontier field of activity study after PCET reactions.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Guanghua Ren, Qingchi Meng, Jinfeng Zhao, Tianshu Chu,