Responsive mechanism of three novel hypochlorous acid fluorescent probes and solvent effect on their sensing performance
Optical properties and responsive mechanisms of three newly synthesized fluorescent probes for hypochlorous acid （HOC1） are investigated by employing time-dependent density functional theory. The computational results show that the absorption and emission properties of these probes change obviously...
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| Published in | Chinese physics B Vol. 26; no. 8; pp. 123 - 129 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
01.08.2017
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1674-1056 2058-3834 |
| DOI | 10.1088/1674-1056/26/8/083102 |
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| Summary: | Optical properties and responsive mechanisms of three newly synthesized fluorescent probes for hypochlorous acid （HOC1） 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 OCT） 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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| Bibliography: | Yong Zhou1, Yun-Kun Wang1, Xiao-Fei Wang1, Yu-Jin Zhang2, and Chuan-Kui Wang1（ 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） responsive mechanism, hypochlorous acid fluorescentprobe, solvent effect, two-photon absorption Optical properties and responsive mechanisms of three newly synthesized fluorescent probes for hypochlorous acid （HOC1） 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 OCT） 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. 11-5639/O4 |
| ISSN: | 1674-1056 2058-3834 |
| DOI: | 10.1088/1674-1056/26/8/083102 |