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Responsive mechanism of three novel hypochlorous acid fluorescent probes and solvent effect on their sensing performance |
| Yong Zhou(周勇)1, Yun-Kun Wang(王云坤)1, Xiao-Fei Wang(王晓菲)1, Yu-Jin Zhang(张玉瑾)2, Chuan-Kui Wang(王传奎)1 |
1 Shandong Provincial Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, Jinan 250358, China;
2 School of Science, Qilu University of Technology, Jinan 250353, China |
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Abstract Optical properties and responsive mechanisms of three newly synthesized fluorescent probes for hypochlorous acid (HOCl) are investigated by employing time-dependent density functional theory. The computational results show that the absorption and emission properties of these probes change obviously when they react with hypochlorous acid. It is found that the probe FHZ has the best performance according to the probing behavior. Moreover, the responsive mechanisms of the probes are studied by analyzing the distributions of molecular orbitals and charge transfer, which are shown as the photon-induced electron transfer (PET) for FHZ and the intramolecular charge transfer (ICT) for the other two probes. Specially, solvent effect on optical properties of the probe FHZ before and after reaction is studied within the polarizable continuum model (PCM). It is shown that performance of the probe depends crucially on the solvent polarity. Our computational results agree well with the experimental measurement, and provide information for design of efficient two-photon fluorescent probes.
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Received: 21 March 2017
Revised: 05 May 2017
Accepted manuscript online:
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PACS:
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31.15.A-
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(Ab initio calculations)
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31.70.Dk
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(Environmental and solvent effects)
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33.80.Wz
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(Other multiphoton processes)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11374195 and 11404193) and the Taishan Scholar Program of Shandong Province, China. |
Corresponding Authors:
Chuan-Kui Wang
E-mail: ckwang@sdnu.edu.cn
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| About author: 0.1088/1674-1056/26/8/ |
Cite this article:
Yong Zhou(周勇), Yun-Kun Wang(王云坤), Xiao-Fei Wang(王晓菲), Yu-Jin Zhang(张玉瑾), Chuan-Kui Wang(王传奎) Responsive mechanism of three novel hypochlorous acid fluorescent probes and solvent effect on their sensing performance 2017 Chin. Phys. B 26 083102
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