A different view on the deactivation process of 3-hydroxy-salicylidene-methylamine system
文献类型:期刊论文
作者 | Han, Guoxia3; Wei, Hongyan2; Yu, Xianghua1; Zhang, Jialing3; Ma, Yanbin3; Liu, Peng3 |
刊名 | Chemical Physics Letters |
出版日期 | 2024-01-16 |
卷号 | 835 |
ISSN号 | 00092614 |
关键词 | Internal conversion ESIPT Photoswitch Excited state |
DOI | 10.1016/j.cplett.2023.141004 |
产权排序 | 3 |
英文摘要 | Schiff bases stand out as a highly significant class of photochromic materials with widespread applications. The exploration of their photochromic mechanisms has garnered substantial interest over the past decades. In this work, we investigated the photochromic mechanism of 3-hydroxy-salicylidene methylamine (3-OH-SMA) by high-level electronic structure calculations and on-the-fly excited state dynamics simulations. Our investigation revealed the identification of three minimum energy conical intersections between S1 and S0 states, while only the one characterized by the central C = N bond twisting motion was involved in the deactivation process. This finding contrasts with previous reports, suggesting that the excited state intramolecular proton transfer (ESIPT) process was the main reaction channel in 3-OH-SMA. The proposed new decay mechanism provides valuable theoretical insights, paving the way for the further enhancement or rational design of photochromic materials. © 2023 Elsevier B.V. |
语种 | 英语 |
出版者 | Elsevier B.V. |
源URL | [http://ir.opt.ac.cn/handle/181661/97071] |
专题 | 西安光学精密机械研究所_瞬态光学技术国家重点实验室 |
通讯作者 | Han, Guoxia |
作者单位 | 1.State Key Laboratory of Transient Optics and Photonics, Xi'an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi'an; 710119, China 2.College of Physics and Optoelectronics, Taiyuan University of Technology, Shanxi, Taiyuan; 030024, China; 3.College of Science, China University of Petroleum (East China), Shandong, Qingdao; 266580, China; |
推荐引用方式 GB/T 7714 | Han, Guoxia,Wei, Hongyan,Yu, Xianghua,et al. A different view on the deactivation process of 3-hydroxy-salicylidene-methylamine system[J]. Chemical Physics Letters,2024,835. |
APA | Han, Guoxia,Wei, Hongyan,Yu, Xianghua,Zhang, Jialing,Ma, Yanbin,&Liu, Peng.(2024).A different view on the deactivation process of 3-hydroxy-salicylidene-methylamine system.Chemical Physics Letters,835. |
MLA | Han, Guoxia,et al."A different view on the deactivation process of 3-hydroxy-salicylidene-methylamine system".Chemical Physics Letters 835(2024). |
入库方式: OAI收割
来源:西安光学精密机械研究所
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