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| Home > Publications database > Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics |
| Journal Article | PUBDB-2024-00133 |
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2023
RSC Publ.
Cambridge
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Please use a persistent id in citations: doi:10.1039/D3CP03800A doi:10.3204/PUBDB-2024-00133
Abstract: The present study investigates the photofragmentation behavior of iodine-enhanced nitroimidazole-based radiosensitizer model compounds in their protonated form using near-edge X-ray absorption mass spectrometry and quantum mechanical calculations. These molecules possess dual functionality: improved photoabsorption capabilities and the ability to generate species that are relevant to cancer sensitization upon photofragmentation. Four samples were investigated by scanning the generated fragments in the energy regions around C 1s, N 1s, O 1s, and I 3d-edges with a particular focus on NO$_2$$^{+}$ production. The experimental summed ion yield spectra are explained using the theoretical near-edge X-ray absorption fine structure spectrum based on density functional theory. Born–Oppenheimer-based molecular dynamics simulations were performed to investigate the fragmentation processes.
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; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection
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