【摘 要】
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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
【机 构】
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State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics,Chinese Ac
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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 patte.
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