Nonadiabatic dynamics simulation of photoisomerization mechanism of photoswitch azodicarboxamide: Hydrogen bonding effects
文献类型：期刊论文
| 作者 | Luo, Jian2; Liu, Yan1,2 |
| 刊名 | JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
 |
| 出版日期 | 2018-12-01 |
| 卷号 | 367页码:236-239 |
| 关键词 | Azobenzenes Trans-cis Light-driven Advanced material Surface hopping |
| ISSN号 | 1010-6030 |
| DOI | 10.1016/j.jphotochem.2018.08.040 |
| 通讯作者 | Luo, Jian(luojian@dicp.ac.cn) |
| 英文摘要 | Photoswitches triggered by light are of vital importance for the development of photoactive functional materials. Here, we study the photodynamics of the new photoswitch azodicarboxamide by using the on-the-fly surface hopping method. Its nonadiabatic relaxation is determined to be a cooperative process by simultaneous N=N torsion and two N-C bond rotations. The fast N=N twisting contributes to E-Z photoisomerization while slow N=N twisting leads to nonreactive E-E relaxation. In addition, intermolecular hydrogen bonding with water promotes the N=N torsion, leading to a higher E-Z quantum yield. The hydrogen bonding is also found to enhance the non -Kasha E-Z photochemistry. |
| WOS关键词 | MOLECULAR-DYNAMICS ; PHOTOINDUCED RELAXATION ; DENSITY FUNCTIONALS ; AZOBENZENE ; PHOTODYNAMICS ; ABSORPTION ; STATES ; S-1 |
| 资助项目 | National Natural Science Foundation of China[21773238] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000450377500028 |
| 出版者 | ELSEVIER SCIENCE SA |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/166484]  |
| 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 | Luo, Jian |
| 作者单位 | 1.Univ Chinese Acad Sci, Beijing 10049, Peoples R China 2.Chinese Acad Sci, DICP, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Luo, Jian,Liu, Yan. Nonadiabatic dynamics simulation of photoisomerization mechanism of photoswitch azodicarboxamide: Hydrogen bonding effects[J]. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,2018,367:236-239. |
| APA | Luo, Jian,&Liu, Yan.(2018).Nonadiabatic dynamics simulation of photoisomerization mechanism of photoswitch azodicarboxamide: Hydrogen bonding effects.JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,367,236-239. |
| MLA | Luo, Jian,et al."Nonadiabatic dynamics simulation of photoisomerization mechanism of photoswitch azodicarboxamide: Hydrogen bonding effects".JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 367(2018):236-239. |
入库方式： OAI收割
来源：大连化学物理研究所
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