中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Achieving the cooperative and stepwise regulation of ESIDPT process in AFBD by introducing different electronic groups

文献类型:期刊论文

作者H. Mu, D. Li, J. Gao, Y. Wang, Y. Zhang, G. Jin and H. Li
刊名Journal of Molecular Structure
出版日期2023
卷号1294
ISSN号00222860
DOI10.1016/j.molstruc.2023.136385
英文摘要In this paper, the effect of different electronic group substituents on the excited state intramolecular double proton transfer (ESIDPT) in AFBD is comprehensively researched by using quantum chemistry methods. Two electronic groups with comparable capabilities, including the electron-withdrawing group (-Br) and the electron-donating group (–OCH3), are chose to accomplish this study. The obtained geometric parameters, reduced density gradient and infrared spectra calculations have demonstrated that AFBD and its two derivatives experience the ESIDPT process. Subsequently, the conclusion of the potential energy surface and Bonn-Oppenheimer molecular dynamics further unveil that AFBD undergoes a cooperative ESIDPT process at ∼15 fs. Nevertheless, it should be noted that the introduction of -Br and –OCH3 transforms the proton transfer path. That is: "the cooperative ESIDPT is converted into the stepwise ESIDPT". Besides, we also confirm that the substitution of the electronic groups OCH3→H→Br can accelerate the ESIDPT process. Our work not only regulates the path of ESIDPT process, but also provides a time scale for this process, which is conducive to developing new intelligent fluorophores based on ESIDPT behavior. © 2023
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源URL[http://ir.ciomp.ac.cn/handle/181722/67775]  
专题中国科学院长春光学精密机械与物理研究所
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H. Mu, D. Li, J. Gao, Y. Wang, Y. Zhang, G. Jin and H. Li. Achieving the cooperative and stepwise regulation of ESIDPT process in AFBD by introducing different electronic groups[J]. Journal of Molecular Structure,2023,1294.
APA H. Mu, D. Li, J. Gao, Y. Wang, Y. Zhang, G. Jin and H. Li.(2023).Achieving the cooperative and stepwise regulation of ESIDPT process in AFBD by introducing different electronic groups.Journal of Molecular Structure,1294.
MLA H. Mu, D. Li, J. Gao, Y. Wang, Y. Zhang, G. Jin and H. Li."Achieving the cooperative and stepwise regulation of ESIDPT process in AFBD by introducing different electronic groups".Journal of Molecular Structure 1294(2023).

入库方式: OAI收割

来源:长春光学精密机械与物理研究所

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