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Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Chemical and Bio-Molecular Physics.
Deutsch Elektronen Synchrotron DESY, Notke str 85, D-22607 Hamburg, Germany..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-1482-2182
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Chemical and Bio-Molecular Physics.ORCID iD: 0000-0003-1001-4134
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2024 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 26, no 2, p. 770-779Article in journal (Refereed) Published
Abstract [en]

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 NO2+ 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.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2024. Vol. 26, no 2, p. 770-779
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:uu:diva-522697DOI: 10.1039/d3cp03800aISI: 001090175100001PubMedID: 37888897OAI: oai:DiVA.org:uu-522697DiVA, id: diva2:1836023
Funder
Swedish Research Council, 2019-03935Swedish Research Council, 2017-05128Swedish Research Council, 2018-00740Swedish Foundation for Strategic ResearchSwedish National Infrastructure for Computing (SNIC), 2022/1-36Swedish National Infrastructure for Computing (SNIC), 2022/22-597Available from: 2024-02-08 Created: 2024-02-08 Last updated: 2024-02-08Bibliographically approved

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Svensson, PamelaGrånäs, OscarUnger, IsaakBjörneholm, OlleTimneanu, NicusorLindblad, RebeckaCaleman, Carl

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Svensson, PamelaGrånäs, OscarUnger, IsaakBjörneholm, OlleTimneanu, NicusorLindblad, RebeckaZamudio-Bayer, VicenteCaleman, Carl
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Chemical and Bio-Molecular PhysicsMaterials TheoryDepartment of Physics and Astronomy
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Atom and Molecular Physics and Optics

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