Mechanism of Excited State Double Proton Transfer in 2-Amino-3-Methoxypyridine and Acetic Acid Complex
文献类型：期刊论文
| 作者 | Ren, Guang-Hua1,2; Meng, Qing-Chi1,2; Yang, Song-Qiu1,2; Chu, Tian-Shu2,3 |
| 刊名 | CHINESE PHYSICS LETTERS
 |
| 出版日期 | 2018-09-01 |
| 卷号 | 35期号:9页码:3 |
| ISSN号 | 0256-307X |
| DOI | 10.1088/0256-307X/35/9/098201 |
| 通讯作者 | Chu, Tian-Shu(tschu@dicp.ac.cn) |
| 英文摘要 | 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. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000448134000020 |
| 出版者 | IOP PUBLISHING LTD |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/166816]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Chu, Tian-Shu |
| 作者单位 | 1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Qingdao Univ, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ren, Guang-Hua,Meng, Qing-Chi,Yang, Song-Qiu,et al. Mechanism of Excited State Double Proton Transfer in 2-Amino-3-Methoxypyridine and Acetic Acid Complex[J]. CHINESE PHYSICS LETTERS,2018,35(9):3. |
| APA | Ren, Guang-Hua,Meng, Qing-Chi,Yang, Song-Qiu,&Chu, Tian-Shu.(2018).Mechanism of Excited State Double Proton Transfer in 2-Amino-3-Methoxypyridine and Acetic Acid Complex.CHINESE PHYSICS LETTERS,35(9),3. |
| MLA | Ren, Guang-Hua,et al."Mechanism of Excited State Double Proton Transfer in 2-Amino-3-Methoxypyridine and Acetic Acid Complex".CHINESE PHYSICS LETTERS 35.9(2018):3. |
入库方式： OAI收割
来源：大连化学物理研究所
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