1State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 2Institute for Computational Sciences and Engineering, Laboratory of New Fiber Material and Modern Textile, the Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071 3University of the Chinese Academy of Sciences, Beijing 100049
Abstract：The excited-state double-proton transfer (ESDPT) mechanism of 2-amino-3-methoxypyridine and acetic acid complex is studied by the density functional theory (DFT) and time-dependent DFT with CAM-B3LYP functional. The complex is connected through two different types of inter-molecular hydrogen bonds. After photo-excitation, both hydrogen bonds get strengthened, which can facilitate the ESDPT reaction. The scanned potential energy curve along the proton transfer coordinate indicates that the ESDPT reaction proceeds in a stepwise pattern.
2018, Vol. 35 
