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000601119 1001_ $$0P:(DE-H253)PIP1095501$$aSvensson, Pamela H. W.$$b0
000601119 245__ $$aHeavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics
000601119 260__ $$aCambridge$$bRSC Publ.$$c2023
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000601119 520__ $$aThe 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$$^{+}$ production. The experimental summed ion yield spectra are explained using the theoretical near-edge X-ray absorption fine structure spectrum based on density functional theory. Born–Oppenheimer-based molecular dynamics simulations were performed to investigate the fragmentation processes.
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000601119 7001_ $$0P:(DE-H253)PIP1033236$$aSchwob, Lucas$$b1
000601119 7001_ $$0P:(DE-H253)PIP1099458$$aGrånäs, Oscar$$b2
000601119 7001_ $$0P:(DE-H253)PIP1083693$$aUnger, Isaak$$b3
000601119 7001_ $$0P:(DE-H253)PIP1083875$$aBjörneholm, Olle$$b4
000601119 7001_ $$0P:(DE-H253)PIP1008264$$aTimneanu, Nicusor$$b5
000601119 7001_ $$0P:(DE-H253)PIP1095483$$aLindblad, Rebecka$$b6
000601119 7001_ $$0P:(DE-HGF)0$$aVieli, Anna-Lydia$$b7
000601119 7001_ $$00000-0002-4038-0584$$aZamudio-Bayer, Vicente$$b8
000601119 7001_ $$0P:(DE-H253)PIP1017601$$aTimm, Martin$$b9$$udesy
000601119 7001_ $$00000-0001-5050-3026$$aHirsch, Konstantin$$b10
000601119 7001_ $$0P:(DE-H253)PIP1011740$$aCaleman, Carl$$b11
000601119 7001_ $$0P:(DE-H253)PIP1095434$$aBerholts, Marta$$b12$$eCorresponding author
000601119 77318 $$2Crossref$$3journal-article$$a10.1039/d3cp03800a$$bRoyal Society of Chemistry (RSC)$$d2024-01-01$$n2$$p770-779$$tPhysical Chemistry Chemical Physics$$v26$$x1463-9076$$y2024
000601119 773__ $$0PERI:(DE-600)1476244-4$$a10.1039/D3CP03800A$$gVol. 26, no. 2, p. 770 - 779$$n2$$p770-779$$tPhysical chemistry, chemical physics$$v26$$x1463-9076$$y2024
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