Mechanism of Excited State Double Proton Transfer in 2-Amino-3-Methoxypyridine and Acetic Acid Complex  

作　　者：Qing-Chi Meng Guang-Hua Ren, Song-Qiu Yang Tian-Shu Chu 孟庆池;羊送球;任广华;楚天舒(State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences;University of the Chinese Academy of Sciences;Institute for Computational Sciences and Engineering,Laboratory of New Fiber Material and Modern Textile,the Growing Base for State Key Laboratory,Qingdao University)

机构地区：[1]State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023 [2]Institute for Computational Sciences and Engineering,Laboratory of New Fiber Material and Modern the Growing Base for State Key Laboratory,Qingdao University,Qingdao 266071 [3]University of the Chinese Academy of Sciences,Beijing 100049 Textile

出　　处：《Chinese Physics Letters》2018年第9期87-89,共3页中国物理快报（英文版）

摘　　要：The excited-state double-proton transfer （ESDPT） mechanism of 2-amino-3-methoxypyridine and acetic acid com- plex 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.The excited-state double-proton transfer （ESDPT） mechanism of 2-amino-3-methoxypyridine and acetic acid com- plex 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.

关 键 词：LYP CAM PT MOP Mechanism of Excited State Double Proton Transfer in 2-Amino-3-Methoxypyridine and Acetic Acid Complex 

分 类 号：O641.4[理学—物理化学]