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Amine molecular cages as supramolecular fluorescent explosive sensors: a computational perspective

Zwijnenburg, MA; Berardo, E; Peveler, WJ; Jelfs, KE; (2016) Amine molecular cages as supramolecular fluorescent explosive sensors: a computational perspective. The Journal of Physical Chemistry B , 120 (22) pp. 5063-5072. 10.1021/acs.jpcb.6b03059. Green open access

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Abstract

We investigate using a computational approach the physical and chemical processes underlying the application of organic (macro)molecules as fluorescence quenching sensors for explosives sensing. We concentrate on the use of amine molecular cages to sense nitroaromatic analytes, such as picric acid and 2,4-dinitrophenol, through fluorescence quenching. Our observations for this model system hold for many related systems. We consider the different possible mechanisms of fluorescence quenching: Förster resonance energy transfer, Dexter energy transfer and photoinduced electron transfer, and show that in the case of our model system, the fluorescence quenching is driven by the latter and involves stable supramolecular sensor–analyte host–guest complexes. Furthermore, we demonstrate that the experimentally observed selectivity of amine molecular cages for different explosives can be explained by the stability of these host–guest complexes and discuss how this is related to the geometry of the binding site in the sensor. Finally, we discuss what our observations mean for explosive sensing by fluorescence quenching in general and how this can help in future rational design of new supramolecular detection systems.

Type: Article
Title: Amine molecular cages as supramolecular fluorescent explosive sensors: a computational perspective
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.jpcb.6b03059
Publisher version: http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.6b030...
Language: English
Additional information: Copyright © ACS AuthorChoice - This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html).
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1493109
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