Nonadiabatic dynamics simulation of photoisomerization mechanism of photoswitch azodicarboxamide: hydrogen bonding effects
文献类型：期刊论文
| 作者 | Liu, Yan1,2; Luo, Jian1 |
| 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 |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000450377500028 |
| 出版者 | ELSEVIER SCIENCE SA |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2373003 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Luo, Jian |
| 作者单位 | 1.Chinese Acad Sci, DICP, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Liaoning, Peoples R China 2.Univ Chinese Acad Sci, Beijing 10049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Yan,Luo, Jian. 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 | Liu, Yan,&Luo, Jian.(2018).Nonadiabatic dynamics simulation of photoisomerization mechanism of photoswitch azodicarboxamide: hydrogen bonding effects.Journal of photochemistry and photobiology a-chemistry,367,236-239. |
| MLA | Liu, Yan,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. |
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来源：大连化学物理研究所
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