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| Main Authors: | , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2511.13938 |
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| _version_ | 1866912715515101184 |
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| author | Mohammed, Salam Ogugu, Edward B. Sharma, Ramakant Taylor, Dominic Cooke, Graeme McKeown, Neil Baryshnikov, Glib Ågren, Hans Samuel, Ifor D. W. Turnbull, Graham A. |
| author_facet | Mohammed, Salam Ogugu, Edward B. Sharma, Ramakant Taylor, Dominic Cooke, Graeme McKeown, Neil Baryshnikov, Glib Ågren, Hans Samuel, Ifor D. W. Turnbull, Graham A. |
| contents | This work investigates the molecular-level interactions of a fluorescent microporous polymer (PIM-1) with nitroaromatic explosives, in the context of thin film explosive sensors. Thin films of the PIM-1 were exposed to 2,4-dinitrotoluene (DNT) and 2,4,6-trinitrotoluene (TNT), and their steady-state absorption and emission spectra measured. For comparison, the response of PIM-1 to non-explosive molecules such as benzene (BN) was also explored. Complementary electronic-structure calculations were used to predict absorption and emission spectra and to determine binding energies for the PIM-1-analyte complexes. The calculations agree well with experiment and reveal that association of nitroaromatic analyte molecules with PIM-1 alters the energy levels and the arrangements of frontier orbitals, indicating significant molecular interactions. Calculations show that the electronic properties and photo-excited electron transfer can be described by interaction with a single repeat unit of the polymer. The molecular binding, however, involves interaction with at least three repeat units, with the DNT or TNT molecule binding into a pocket in the contorted structure of the microporous polymer. Together, the experimental and theoretical results demonstrate that PIM-1 is a promising platform for selective nitroaromatic detection and provide molecular design principles that could improve sensitivity and selectivity in future sensor materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_13938 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Interaction of Polymer of Intrinsic Microporosity PIM-1 with explosive analytes at the molecular level: Combined experiment and computational modelling Mohammed, Salam Ogugu, Edward B. Sharma, Ramakant Taylor, Dominic Cooke, Graeme McKeown, Neil Baryshnikov, Glib Ågren, Hans Samuel, Ifor D. W. Turnbull, Graham A. Chemical Physics Materials Science This work investigates the molecular-level interactions of a fluorescent microporous polymer (PIM-1) with nitroaromatic explosives, in the context of thin film explosive sensors. Thin films of the PIM-1 were exposed to 2,4-dinitrotoluene (DNT) and 2,4,6-trinitrotoluene (TNT), and their steady-state absorption and emission spectra measured. For comparison, the response of PIM-1 to non-explosive molecules such as benzene (BN) was also explored. Complementary electronic-structure calculations were used to predict absorption and emission spectra and to determine binding energies for the PIM-1-analyte complexes. The calculations agree well with experiment and reveal that association of nitroaromatic analyte molecules with PIM-1 alters the energy levels and the arrangements of frontier orbitals, indicating significant molecular interactions. Calculations show that the electronic properties and photo-excited electron transfer can be described by interaction with a single repeat unit of the polymer. The molecular binding, however, involves interaction with at least three repeat units, with the DNT or TNT molecule binding into a pocket in the contorted structure of the microporous polymer. Together, the experimental and theoretical results demonstrate that PIM-1 is a promising platform for selective nitroaromatic detection and provide molecular design principles that could improve sensitivity and selectivity in future sensor materials. |
| title | Interaction of Polymer of Intrinsic Microporosity PIM-1 with explosive analytes at the molecular level: Combined experiment and computational modelling |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2511.13938 |