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- W2024379881 abstract "In this density functional theory investigation of the radiosensitization properties of 5-halogen-substituted uracils, the potential energy surfaces of the halouracils before and after electron attachment are investigated. The electron affinities (EA's) of uracil, halouracils, and uracilyl radical (U-yl•) are calculated. The gas-phase adiabatic EA's of the halouracils after zero point energy (ZPE) corrections are in good agreement with those reported recently (Wetmore, S. D.; Boyd, R. J.; Eriksson, L. A. Chem. Phys. Lett. 2001, 343, 151−158). The U-yl• radical has an exceptionally high AEA of 2.34 eV and proton affinity of 9.5 eV in the gas phase, showing its reactive nature and potential to cause DNA damage when incorporated in the genome. The higher EA of the halouracils compared to that of the DNA bases supports the experimental reports on the increased probability of low-energy electrons to localize on halouracils in DNA, leading to dehalogenation reactions and DNA damage. Potential energy surfaces (P..." @default.
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- W2024379881 date "2002-10-26" @default.
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- W2024379881 title "Dehalogenation of 5-Halouracils after Low Energy Electron Attachment: A Density Functional Theory Investigation" @default.
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- W2024379881 doi "https://doi.org/10.1021/jp021669q" @default.
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