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

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

Received Date: April 23, 2018

Published Date: August 31, 2018

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.

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