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	Achieving the cooperative and stepwise regulation of ESIDPT process in AFBD by introducing different electronic groups
	H. Mu, D. Li, J. Gao, Y. Wang, Y. Zhang, G. Jin and H. Li
	2023
发表期刊	Journal of Molecular Structure
ISSN	00222860
卷号	1294
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
DOI	10.1016/j.molstruc.2023.136385
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收录类别	sci ; ei
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文献类型	期刊论文
条目标识符	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
推荐引用方式 GB/T 7714	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).

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