Theoretical insights into the sensing mechanism of a series of terpyridine-based chemosensors for TNP

[Display omitted] •The difference of the optical properties of the series probes has been clarified.•The rational combination complex of the probe with TNP has been proposed.•The sensing mechanism of the probes toward TNP has been determined as a PET process. It is of high importance to develop high...

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Bibliographic Details
Published in:Chemical physics letters 2019-06, Vol.725, p.45-51
Main Authors: Lu, Meiheng, Zhang, Xuexiang, Zhou, Panwang, Tang, Zhe, Qiao, Yan, Yang, Yanqiang, Liu, Jianyong
Format: Article
Language:English
Subjects:
DFT
Fluorescent sensor
Nitroaromatics
PET
Sensing mechanism
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Summary:[Display omitted] •The difference of the optical properties of the series probes has been clarified.•The rational combination complex of the probe with TNP has been proposed.•The sensing mechanism of the probes toward TNP has been determined as a PET process. It is of high importance to develop high-efficient chemosensors for explosive nitroaromatics and explore their sensing mechanisms. In this work, the sensing mechanisms of a series of arylene-vinylene terpyridine conjugated fluorescent probes (P1-P4) for TNP have been investigated in depth. The optical discrepancy of P4 is attributed to the different electron excitation distribution caused by the strong intramolecular twist. The rational combination complex has been proposed and further confirmed with Gibbs free energy profile and 1H NMR analysis. Frontier molecular orbitals (FMOs) analysis demonstrates that photo-induced electron transfer (PET) is the fluorescence quenching mechanism for the TNP detection.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2019.03.041