ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2026
Interaction of Polymer of Intrinsic Microporosity PIM‑1 with Explosive Analytes at the Molecular Level: Combined Experiment and Computational Modeling.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Interaction of Polymer of Intrinsic Microporosity PIM‑1 with Explosive Analytes at the Molecular Level: Combined Experiment and Computational Modeling.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
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Authors and funding
10 authors.
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Abstract
This work investigates the molecular-level interactions between fluorescent microporous polymer PIM-1 and nitroaromatic explosives relevant to thin-film sensing. Thin films of PIM-1 were exposed to 2,4-dinitrotoluene (DNT) and 2,4,6-trinitrotoluene (TNT), and changes in the steady-state absorption and emission spectra were measured. Responses to nonexplosive aromatics such as benzene were also evaluated for comparison. Complementary electronic-structure calculations predicted optical spectra and determined binding energies of the PIM-1-analyte complexes. The results agree with the experiment and show that the association of nitroaromatic molecules alters PIM-1 energy levels and frontier orbital arrangements, indicating significant electronic interactions that enable photoexcited electron transfer. While the excited-state properties can be modeled using a single polymer repeat unit, binding requires at least three units, with DNT/TNT accommodated into a pocket in the contorted polymer backbone. These combined insights help us understand the molecular sensing interaction in PIM-1 for selective nitroaromatic detection and may help guide molecular design for binding interactions that enhance future sensor development.
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Registered trials
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